species(
    label = 'C3H4O(113)(112)',
    structure = SMILES('C=CC=O'),
    E0 = (-79.3482,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,2782.5,750,1395,475,1775,1000],'cm^-1')),
        HinderedRotor(inertia=(1.21757,'amu*angstrom^2'), symmetry=1, barrier=(27.9942,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3136.31,'J/mol'), sigma=(5.14154,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=489.88 K, Pc=52.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.94493,0.0175281,8.67132e-06,-2.09288e-08,8.38177e-12,-9500.47,10.6675], Tmin=(100,'K'), Tmax=(1025.08,'K')), NASAPolynomial(coeffs=[7.26663,0.0139912,-5.65422e-06,1.07052e-09,-7.65796e-14,-11086.7,-13.7045], Tmin=(1025.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-79.3482,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""acrolein""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'HCO(14)(15)',
    structure = SMILES('[CH]=O'),
    E0 = (32.4782,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1131.19,1955.83,1955.83],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.018,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.23755,-0.00332075,1.4003e-05,-1.3424e-08,4.37416e-12,3872.41,3.30835], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.92002,0.00252279,-6.71004e-07,1.05616e-10,-7.43798e-15,3653.43,3.58077], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(32.4782,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""HCO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C2H3(28)(29)',
    structure = SMILES('[CH]=C'),
    E0 = (286.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,677.08,1086.68,3788.01],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (27.0452,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(286.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""C2H3""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CO(10)(11)',
    structure = SMILES('[C-]#[O+]'),
    E0 = (-119.219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2084.51],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(762.44,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.5971,-0.00102424,2.83336e-06,-1.75825e-09,3.42587e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.93,'K')), NASAPolynomial(coeffs=[2.92796,0.00181931,-8.35308e-07,1.51269e-10,-9.88872e-15,-14292.7,6.51157], Tmin=(1669.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.219,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""CO""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C2H4(19)(20)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'H(3)(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CH2CCHO(2810)',
    structure = SMILES('C=[C]C=O'),
    E0 = (174.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2782.5,750,1395,475,1775,1000,1685,370],'cm^-1')),
        HinderedRotor(inertia=(1.41891,'amu*angstrom^2'), symmetry=1, barrier=(32.6235,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.94303,0.0199368,-7.68275e-06,-1.86803e-09,1.48744e-12,21035.9,13.0019], Tmin=(100,'K'), Tmax=(1149.85,'K')), NASAPolynomial(coeffs=[6.82979,0.0121551,-5.01837e-06,9.28003e-10,-6.42475e-14,19762.6,-7.94199], Tmin=(1149.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(174.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH2CCHO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CHCHCHO(1679)',
    structure = SMILES('[CH]=CC=O'),
    E0 = (171.79,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,688.575,691.322,692.403,693.509,695.331],'cm^-1')),
        HinderedRotor(inertia=(0.0100227,'amu*angstrom^2'), symmetry=1, barrier=(3.38495,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.95468,0.0145151,1.89382e-05,-3.59857e-08,1.47962e-11,20706.8,12.171], Tmin=(100,'K'), Tmax=(981.049,'K')), NASAPolynomial(coeffs=[9.63601,0.00810119,-3.09994e-06,6.30252e-10,-4.9152e-14,18393.6,-25.043], Tmin=(981.049,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(171.79,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CHCHCHO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2CHCO(2811)',
    structure = SMILES('C=C[C]=O'),
    E0 = (83.3963,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,1855,455,950],'cm^-1')),
        HinderedRotor(inertia=(1.27992,'amu*angstrom^2'), symmetry=1, barrier=(29.4278,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.08334,0.0153204,6.54286e-06,-1.77538e-08,7.39385e-12,10067.5,11.895], Tmin=(100,'K'), Tmax=(1002.99,'K')), NASAPolynomial(coeffs=[6.97837,0.0111885,-4.32951e-06,8.06755e-10,-5.75269e-14,8712.68,-9.76679], Tmin=(1002.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(83.3963,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH2CHCO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=[C]C[O](2812)',
    structure = SMILES('C=[C]C[O]'),
    E0 = (319.894,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2950,3100,1380,975,1025,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.110139,'amu*angstrom^2'), symmetry=1, barrier=(2.5323,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.63091,0.0408484,-8.28216e-05,9.16883e-08,-3.63109e-11,38513.3,13.7], Tmin=(100,'K'), Tmax=(865.214,'K')), NASAPolynomial(coeffs=[-0.468918,0.0281978,-1.41122e-05,2.70328e-09,-1.84578e-13,40059.6,34.0424], Tmin=(865.214,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.894,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_S) + radical(CCOJ)"""),
)

species(
    label = 'C3H4O(116)(115)',
    structure = SMILES('[CH2]C[C]=O'),
    E0 = (167.212,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.182443,'amu*angstrom^2'), symmetry=1, barrier=(4.19471,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.180479,'amu*angstrom^2'), symmetry=1, barrier=(4.14956,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3133.67,'J/mol'), sigma=(5.35118,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=489.47 K, Pc=46.4 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.63265,0.0331119,-4.63428e-05,4.02599e-08,-1.40723e-11,20157.3,15.987], Tmin=(100,'K'), Tmax=(833.304,'K')), NASAPolynomial(coeffs=[4.91246,0.0168159,-7.37393e-06,1.37543e-09,-9.40246e-14,19963.2,6.51903], Tmin=(833.304,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(167.212,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCCJ=O) + radical(CJCC=O)"""),
)

species(
    label = '[CH]=CC[O](2813)',
    structure = SMILES('[CH]=CC[O]'),
    E0 = (329.148,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,180],'cm^-1')),
        HinderedRotor(inertia=(0.294842,'amu*angstrom^2'), symmetry=1, barrier=(6.77899,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5878,0.0397932,-7.47329e-05,7.97904e-08,-3.12217e-11,39629.8,13.7845], Tmin=(100,'K'), Tmax=(857.498,'K')), NASAPolynomial(coeffs=[0.982501,0.0258294,-1.27807e-05,2.45093e-09,-1.6801e-13,40693.8,25.8811], Tmin=(857.498,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.148,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C[CH]O(2814)',
    structure = SMILES('[CH]C=CO'),
    E0 = (203.735,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(2.16611,'amu*angstrom^2'), symmetry=1, barrier=(49.8031,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.16414,'amu*angstrom^2'), symmetry=1, barrier=(49.7578,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.43518,0.0321429,-2.11365e-05,7.43426e-09,-1.09824e-12,24561.7,14.1742], Tmin=(100,'K'), Tmax=(1529.28,'K')), NASAPolynomial(coeffs=[8.00322,0.0175792,-6.85177e-06,1.2071e-09,-8.02562e-14,22858.7,-15.0537], Tmin=(1529.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(203.735,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C=C=CO(2815)',
    structure = SMILES('C=C=CO'),
    E0 = (-26.0646,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3010,987.5,1337.5,450,1655,540,610,2055,2950,3100,1380,975,1025,1650],'cm^-1')),
        HinderedRotor(inertia=(1.34368,'amu*angstrom^2'), symmetry=1, barrier=(30.8938,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.31583,0.0236137,2.05754e-05,-5.73733e-08,2.79863e-11,-3061.58,12.125], Tmin=(100,'K'), Tmax=(901.949,'K')), NASAPolynomial(coeffs=[16.2977,-0.00239911,3.975e-06,-8.57293e-10,5.72973e-14,-7047.88,-62.0029], Tmin=(901.949,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-26.0646,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'C[C]C=O(2816)',
    structure = SMILES('C[C]C=O'),
    E0 = (227.131,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2782.5,750,1395,475,1775,1000,227.611],'cm^-1')),
        HinderedRotor(inertia=(1.48037,'amu*angstrom^2'), symmetry=1, barrier=(54.4866,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.4783,'amu*angstrom^2'), symmetry=1, barrier=(54.4846,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.05555,0.0223225,-8.98181e-06,9.17949e-10,9.46449e-14,27350.1,22.9673], Tmin=(100,'K'), Tmax=(1973.95,'K')), NASAPolynomial(coeffs=[9.5957,0.0136013,-5.79817e-06,1.00574e-09,-6.37677e-14,23885.3,-15.269], Tmin=(1973.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(227.131,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsHHH) + group(Cds-OdCsH) + group(CsJ2_singlet-CsH)"""),
)

species(
    label = '[CH]CC=O(2817)',
    structure = SMILES('[CH]CC=O'),
    E0 = (249.567,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,337.901,1688.64,2188.82],'cm^-1')),
        HinderedRotor(inertia=(0.0840255,'amu*angstrom^2'), symmetry=1, barrier=(6.80846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0014761,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.04973,0.0214287,-9.81322e-06,1.53399e-09,-1.17624e-14,30049.7,13.8345], Tmin=(100,'K'), Tmax=(1945.78,'K')), NASAPolynomial(coeffs=[9.73863,0.0114534,-5.03364e-06,8.93562e-10,-5.75962e-14,26732,-24.7245], Tmin=(1945.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(249.567,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cds-OdCsH) + group(CsJ2_singlet-CsH)"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (318.839,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (390.552,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (383.582,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (295.188,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (342.755,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (190.074,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (392.548,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (228.708,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (228.149,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (117.802,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (283.979,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (286.605,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['HCO(14)(15)', 'C2H3(28)(29)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 91 C2H3 + CHO <=> C3H4O in R_Recombination/training
This reaction matched rate rule [CO_pri_rad;Cd_pri_rad]
family: R_Recombination"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(3)(3)', 'CH2CCHO(2810)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad/OneDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)(3)', 'CHCHCHO(1679)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)(3)', 'CH2CHCO(2811)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.53107e+07,'m^3/(mol*s)'), n=-0.133333, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CO_sec_rad] for rate rule [H_rad;CO_rad/OneDe]
Euclidian distance = 1.41421356237
family: R_Recombination"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C=[C]C[O](2812)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C3H4O(116)(115)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH]=CC[O](2813)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=C[CH]O(2814)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CO(10)(11)', 'C2H4(19)(20)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(0.236794,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;R_H] for rate rule [CO;ethene]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 4.0
family: 1,2_Insertion_CO"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=C=CO(2815)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(143.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C[C]C=O(2816)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.84394e+15,'s^-1'), n=-1.07844, Ea=(56.8484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;CsJ2C;CH] for rate rule [CsJ2-C;CsJ2C;CH3]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]CC=O(2817)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2.90176e+13,'s^-1'), n=-0.332469, Ea=(37.038,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [singletcarbene_CH;singletcarbene;CH2(C)] + [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH2(C)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

network(
    label = '100',
    isomers = [
        'C3H4O(113)(112)',
    ],
    reactants = [
        ('HCO(14)(15)', 'C2H3(28)(29)'),
        ('CO(10)(11)', 'C2H4(19)(20)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '100',
    Tmin = (300,'K'),
    Tmax = (2000,'K'),
    Tcount = 8,
    Tlist = ([302.47,323.145,369.86,455.987,609.649,885.262,1353.64,1896.74],'K'),
    Pmin = (0.01,'bar'),
    Pmax = (100,'bar'),
    Pcount = 5,
    Plist = ([0.0125282,0.0667467,1,14.982,79.8202],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

