O H C N Ar
H2 H O O2 OH H2O HO2 H2O2 CH3 CH4
CO CO2 CH2O C2H2 C2H4 C2H6 HCCO CH2CO CH3CHO aC3H5
C3H6 N2
300.0
101325.0
H:2
TPIS78
2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
-7.376117610E-12, -9.179351730E+02, 6.830102380E-01
3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10,
2.002553760E-14, -9.501589220E+02, -3.205023310E+00
linear
38.000
2.920
0.000
0.790
280.000
H:1
L 7/88
2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
-9.277323320E-22, 2.547365990E+04, -4.466828530E-01
2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
4.981973570E-22, 2.547365990E+04, -4.466829140E-01
atom
145.000
2.050
0.000
0.000
0.000
O:1
L 1/90
3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09,
2.112659710E-12, 2.912225920E+04, 2.051933460E+00
2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11,
1.228336910E-15, 2.921757910E+04, 4.784338640E+00
atom
80.000
2.750
0.000
0.000
0.000
O:2
TPIS89
3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09,
3.243728370E-12, -1.063943560E+03, 3.657675730E+00
3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10,
-2.167177940E-14, -1.088457720E+03, 5.453231290E+00
linear
107.400
3.458
0.000
1.600
3.800
H:1 O:1
RUS 78
3.992015430E+00, -2.401317520E-03, 4.617938410E-06, -3.881133330E-09,
1.364114700E-12, 3.615080560E+03, -1.039254580E-01
3.092887670E+00, 5.484297160E-04, 1.265052280E-07, -8.794615560E-11,
1.174123760E-14, 3.858657000E+03, 4.476696100E+00
linear
80.000
2.750
0.000
0.000
0.000
H:2 O:1
L 8/89
4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09,
1.771978170E-12, -3.029372670E+04, -8.490322080E-01
3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11,
1.682009920E-14, -3.000429710E+04, 4.966770100E+00
nonlinear
572.400
2.605
1.844
0.000
4.000
H:1 O:2
L 5/89
4.301798010E+00, -4.749120510E-03, 2.115828910E-05, -2.427638940E-08,
9.292251240E-12, 2.948080400E+02, 3.716662450E+00
4.017210900E+00, 2.239820130E-03, -6.336581500E-07, 1.142463700E-10,
-1.079085350E-14, 1.118567130E+02, 3.785102150E+00
nonlinear
107.400
3.458
0.000
0.000
1.000
H:2 O:2
L 7/88
4.276112690E+00, -5.428224170E-04, 1.673357010E-05, -2.157708130E-08,
8.624543630E-12, -1.770258210E+04, 3.435050740E+00
4.165002850E+00, 4.908316940E-03, -1.901392250E-06, 3.711859860E-10,
-2.879083050E-14, -1.786178770E+04, 2.916156620E+00
nonlinear
107.400
3.458
0.000
0.000
3.800
H:3 C:1
L11/89
3.673590400E+00, 2.010951750E-03, 5.730218560E-06, -6.871174250E-09,
2.543857340E-12, 1.644499880E+04, 1.604564330E+00
2.285717720E+00, 7.239900370E-03, -2.987143480E-06, 5.956846440E-10,
-4.671543940E-14, 1.677558430E+04, 8.480071790E+00
linear
144.000
3.800
0.000
0.000
0.000
H:4 C:1
L 8/88
5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
1.666939560E-11, -1.024664760E+04, -4.641303760E+00
7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
-1.018152300E-13, -9.468344590E+03, 1.843731800E+01
nonlinear
141.400
3.746
0.000
2.600
13.000
C:1 O:1
TPIS79
3.579533470E+00, -6.103536800E-04, 1.016814330E-06, 9.070058840E-10,
-9.044244990E-13, -1.434408600E+04, 3.508409280E+00
2.715185610E+00, 2.062527430E-03, -9.988257710E-07, 2.300530080E-10,
-2.036477160E-14, -1.415187240E+04, 7.818687720E+00
linear
98.100
3.650
0.000
1.950
1.800
C:1 O:2
L 7/88
2.356773520E+00, 8.984596770E-03, -7.123562690E-06, 2.459190220E-09,
-1.436995480E-13, -4.837196970E+04, 9.901052220E+00
3.857460290E+00, 4.414370260E-03, -2.214814040E-06, 5.234901880E-10,
-4.720841640E-14, -4.875916600E+04, 2.271638060E+00
linear
244.000
3.763
0.000
2.650
2.100
H:2 C:1 O:1
L 8/88
4.793723150E+00, -9.908333690E-03, 3.732200080E-05, -3.792852610E-08,
1.317726520E-11, -1.430895670E+04, 6.028129000E-01
1.760690080E+00, 9.200000820E-03, -4.422588130E-06, 1.006412120E-09,
-8.838556400E-14, -1.399583230E+04, 1.365632300E+01
nonlinear
498.000
3.590
0.000
0.000
2.000
H:2 C:2
L 1/91
8.086810940E-01, 2.336156290E-02, -3.551718150E-05, 2.801524370E-08,
-8.500729740E-12, 2.642898070E+04, 1.393970510E+01
4.147569640E+00, 5.961666640E-03, -2.372948520E-06, 4.674121710E-10,
-3.612352130E-14, 2.593599920E+04, -1.230281210E+00
linear
209.000
4.100
0.000
0.000
2.500
H:4 C:2
L 1/91
3.959201480E+00, -7.570522470E-03, 5.709902920E-05, -6.915887530E-08,
2.698843730E-11, 5.089775930E+03, 4.097330960E+00
2.036111160E+00, 1.464541510E-02, -6.710779150E-06, 1.472229230E-09,
-1.257060610E-13, 4.939886140E+03, 1.030536930E+01
nonlinear
280.800
3.971
0.000
0.000
1.500
H:6 C:2
L 8/88
4.291424920E+00, -5.501542700E-03, 5.994382880E-05, -7.084662850E-08,
2.686857710E-11, -1.152220550E+04, 2.666823160E+00
1.071881500E+00, 2.168526770E-02, -1.002560670E-05, 2.214120010E-09,
-1.900028900E-13, -1.142639320E+04, 1.511561070E+01
nonlinear
252.300
4.302
0.000
0.000
1.500
H:1 C:2 O:1
SRIC91
2.251721400E+00, 1.765502100E-02, -2.372910100E-05, 1.727575900E-08,
-5.066481100E-12, 2.005944900E+04, 1.249041700E+01
5.628205800E+00, 4.085340100E-03, -1.593454700E-06, 2.862605200E-10,
-1.940783200E-14, 1.932721500E+04, -3.930259500E+00
nonlinear
150.000
2.500
0.000
0.000
1.000
H:2 C:2 O:1
L 5/90
2.135836300E+00, 1.811887210E-02, -1.739474740E-05, 9.343975680E-09,
-2.014576150E-12, -7.042918040E+03, 1.221564800E+01
4.511297320E+00, 9.003597450E-03, -4.169396350E-06, 9.233458820E-10,
-7.948382010E-14, -7.551053110E+03, 6.322472050E-01
nonlinear
436.000
3.970
0.000
0.000
2.000
H:4 C:2 O:1
L 8/88
4.729459500E+00, -3.193285800E-03, 4.753492100E-05, -5.745861100E-08,
2.193111200E-11, -2.157287800E+04, 4.103015900E+00
5.404110800E+00, 1.172305900E-02, -4.226313700E-06, 6.837245100E-10,
-4.098486300E-14, -2.259312200E+04, -3.480791700E+00
nonlinear
436.000
3.970
0.000
0.000
2.000
H:5 C:3
PD5/98
1.363183500E+00, 1.981382100E-02, 1.249706000E-05, -3.335555500E-08,
1.584657100E-11, 1.924562900E+04, 1.717321400E+01
6.500787700E+00, 1.432473100E-02, -5.678163200E-06, 1.108080100E-09,
-9.036388700E-14, 1.748244900E+04, -1.124305000E+01
nonlinear
266.800
4.982
0.000
0.000
1.000
H:6 C:3
120186
1.493307000E+00, 2.092518000E-02, 4.486794000E-06, -1.668912000E-08,
7.158146000E-12, 1.074826000E+03, 1.614534000E+01
6.732257000E+00, 1.490834000E-02, -4.949899000E-06, 7.212022000E-10,
-3.766204000E-14, -9.235703000E+02, -1.331335000E+01
nonlinear
266.800
4.982
0.000
0.000
1.000
N:2
121286
3.298677000E+00, 1.408240400E-03, -3.963222000E-06, 5.641515000E-09,
-2.444854000E-12, -1.020899900E+03, 3.950372000E+00
2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10,
-6.753351000E-15, -9.227977000E+02, 5.980528000E+00
linear
97.530
3.621
0.000
1.760
4.000
H + O2 [=] O + OH
0.0E+00
0
0.000000
H:1.0 O2:1
O:1.0 OH:1