| Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
| CH |
Methylidyne |
1.111 |
1 |
2 |
| CH2- |
methylene anion |
1.112 |
1 |
2 |
| |
|
1.112 |
1 |
3 |
| CH3 |
Methyl radical |
1.073 |
1 |
2 |
| |
|
1.073 |
1 |
3 |
| |
|
1.073 |
1 |
4 |
| CH4 |
Methane |
1.084 |
1 |
2 |
| |
|
1.084 |
1 |
3 |
| |
|
1.084 |
1 |
4 |
| |
|
1.084 |
1 |
5 |
| C2H- |
Ethynyl anion |
1.069 |
1 |
3 |
| HCN |
Hydrogen cyanide |
1.064 |
1 |
2 |
| HCN+ |
hydrogen cyanide cation |
1.089 |
1 |
2 |
| HCO- |
formyl anion |
1.194 |
1 |
2 |
| HCO |
Formyl radical |
1.114 |
1 |
2 |
| HCO+ |
Formyl cation |
1.090 |
1 |
2 |
| HCCH- |
acetylene anion |
1.091 |
1 |
3 |
| |
|
1.091 |
2 |
4 |
| C2H2 |
Acetylene |
1.061 |
1 |
3 |
| |
|
1.061 |
2 |
4 |
| C2H2+ |
acetylene cation |
1.076 |
1 |
3 |
| |
|
1.076 |
2 |
4 |
| H2CC- |
vinylidene anion |
1.100 |
1 |
3 |
| |
|
1.100 |
1 |
4 |
| H2CO- |
formaldehyde anion |
1.099 |
2 |
3 |
| |
|
1.099 |
2 |
4 |
| H2CO |
Formaldehyde |
1.099 |
2 |
3 |
| |
|
1.099 |
2 |
4 |
| H2CO+ |
formaldehyde cation |
1.107 |
2 |
3 |
| |
|
1.107 |
2 |
4 |
| H2CS- |
thioformaldehyde anion |
1.083 |
2 |
3 |
| |
|
1.083 |
2 |
4 |
| H2CS |
Thioformaldehyde |
1.085 |
2 |
3 |
| |
|
1.085 |
2 |
4 |
| H2CSe |
Selenoformaldehyde |
1.083 |
1 |
3 |
| |
|
1.083 |
1 |
4 |
| CH2F |
fluoromethyl radical |
1.075 |
1 |
3 |
| |
|
1.075 |
1 |
4 |
| CH2F+ |
fluoromethyl cation |
1.089 |
1 |
3 |
| |
|
1.089 |
1 |
4 |
| CH2Cl+ |
chloromethyl cation |
1.085 |
1 |
3 |
| |
|
1.085 |
1 |
4 |
| CH2Cl |
chloromethyl radical |
1.072 |
1 |
3 |
| |
|
1.072 |
1 |
4 |
| CH2Br |
bromomethyl radical |
1.072 |
1 |
3 |
| |
|
1.072 |
1 |
4 |
| CH3Li |
methyl lithium |
1.094 |
2 |
3 |
| |
|
1.094 |
2 |
4 |
| |
|
1.094 |
2 |
5 |
| C2H3 |
vinyl |
1.075 |
1 |
3 |
| |
|
1.086 |
2 |
4 |
| |
|
1.081 |
2 |
5 |
| C2H3+ |
vinyl cation |
1.273 |
1 |
2 |
| |
|
1.273 |
1 |
3 |
| |
|
1.076 |
2 |
4 |
| |
|
1.076 |
3 |
5 |
| CH2NH |
Methanimine |
1.089 |
1 |
3 |
| |
|
1.084 |
1 |
4 |
| CH2NH+ |
Methanimine cation |
1.097 |
1 |
3 |
| |
|
1.092 |
1 |
4 |
| CHNH2 |
aminomethylene |
1.100 |
1 |
3 |
| CH3O- |
methoxy anion |
1.125 |
1 |
3 |
| |
|
1.125 |
1 |
4 |
| |
|
1.125 |
1 |
5 |
| CH2OH+ |
hydroxymethyl cation |
1.084 |
1 |
3 |
| |
|
1.086 |
1 |
4 |
| CH3F |
Methyl fluoride |
1.085 |
1 |
3 |
| |
|
1.085 |
1 |
4 |
| |
|
1.085 |
1 |
5 |
| CH3F+ |
methyl fluoride cation |
1.082 |
1 |
3 |
| |
|
1.169 |
1 |
4 |
| |
|
1.169 |
1 |
5 |
| CH3Cl |
Methyl chloride |
1.082 |
1 |
3 |
| |
|
1.082 |
1 |
4 |
| |
|
1.082 |
1 |
5 |
| CH3Cl+ |
Methyl chloride cation |
1.105 |
1 |
3 |
| |
|
1.084 |
1 |
4 |
| |
|
1.084 |
1 |
5 |
| CH3Br |
methyl bromide |
1.082 |
1 |
3 |
| |
|
1.082 |
1 |
4 |
| |
|
1.082 |
1 |
5 |
| C2H4 |
Ethylene |
1.079 |
1 |
3 |
| |
|
1.079 |
1 |
4 |
| |
|
1.079 |
2 |
5 |
| |
|
1.079 |
2 |
6 |
| C2H4+ |
Ethylene cation |
1.082 |
1 |
3 |
| |
|
1.082 |
1 |
4 |
| |
|
1.082 |
2 |
5 |
| |
|
1.082 |
2 |
6 |
| CH3OH+ |
Methyl alcohol cation |
1.079 |
1 |
3 |
| |
|
1.115 |
1 |
4 |
| |
|
1.115 |
1 |
5 |
| CH3SH |
Methanethiol |
1.085 |
1 |
4 |
| |
|
1.084 |
1 |
5 |
| |
|
1.084 |
1 |
6 |
| C2H5 |
Ethyl radical |
1.094 |
1 |
3 |
| |
|
1.087 |
1 |
4 |
| |
|
1.087 |
1 |
5 |
| |
|
1.076 |
2 |
6 |
| |
|
1.076 |
2 |
7 |
| CH3NH2 |
methyl amine |
1.092 |
1 |
3 |
| |
|
1.086 |
1 |
4 |
| |
|
1.086 |
1 |
5 |
| C2H6 |
Ethane |
1.087 |
1 |
3 |
| |
|
1.087 |
1 |
4 |
| |
|
1.087 |
1 |
5 |
| |
|
1.087 |
2 |
6 |
| |
|
1.087 |
2 |
7 |
| |
|
1.087 |
2 |
8 |
| CH3NH3 |
methyl ammonium radical |
1.083 |
1 |
3 |
| |
|
1.083 |
1 |
4 |
| |
|
1.083 |
1 |
5 |
| HCNO |
fulminic acid |
1.058 |
3 |
4 |
| HCCO |
ketenyl radical |
1.073 |
2 |
4 |
| CHF2 |
difluoromethyl radical |
1.083 |
1 |
2 |
| CHF2+ |
difluoromethyl cation |
1.091 |
1 |
2 |
| HCCF |
Fluoroacetylene |
1.059 |
2 |
4 |
| CHCl2+ |
dichloromethyl cation |
1.088 |
1 |
2 |
| CHFCl |
Chlorofluoromethyl radical |
1.079 |
1 |
2 |
| CHFCl+ |
Chlorofluoromethyl cation |
1.089 |
1 |
2 |
| HCCBr |
bromoacetylene |
1.061 |
1 |
4 |
| CHBr2 |
dibromomethyl radical |
1.077 |
1 |
2 |
| HCOOH |
Formic acid |
1.092 |
1 |
4 |
| C2H2O |
Oxirene |
1.068 |
2 |
4 |
| |
|
1.068 |
3 |
5 |
| CH2CO |
Ketene |
1.075 |
1 |
4 |
| |
|
1.075 |
1 |
5 |
| CH2CS |
Thioketene |
1.079 |
1 |
4 |
| |
|
1.079 |
1 |
5 |
| CH2F2 |
Methane, difluoro- |
1.086 |
1 |
2 |
| |
|
1.086 |
1 |
3 |
| CH2Cl2 |
Methylene chloride |
1.082 |
1 |
2 |
| |
|
1.082 |
1 |
3 |
| CH2Br2 |
dibromomethane |
1.081 |
1 |
2 |
| |
|
1.081 |
1 |
3 |
| CH2BrCl |
Methane, bromochloro- |
1.081 |
1 |
4 |
| |
|
1.081 |
1 |
5 |
| CH3CN- |
acetonitrile anion |
1.088 |
1 |
4 |
| |
|
1.088 |
1 |
5 |
| |
|
1.088 |
1 |
6 |
| CH3CN |
Acetonitrile |
1.086 |
1 |
4 |
| |
|
1.086 |
1 |
5 |
| |
|
1.086 |
1 |
6 |
| CHNCH2 |
2H-Azirine |
1.077 |
2 |
4 |
| |
|
1.080 |
3 |
5 |
| |
|
1.080 |
3 |
6 |
| HCNCH2+ |
2H-Azirine cation |
1.082 |
2 |
4 |
| |
|
1.079 |
3 |
5 |
| |
|
1.079 |
3 |
6 |
| CHNHCH |
1H-Azirine |
1.070 |
2 |
5 |
| |
|
1.070 |
3 |
6 |
| H2CCNH |
Ethenimine |
1.077 |
1 |
4 |
| |
|
1.077 |
1 |
5 |
| HCCNH2 |
Ethynamine |
1.059 |
1 |
4 |
| H2CNCH |
methyleneaminomethylene |
1.076 |
1 |
4 |
| |
|
1.076 |
1 |
5 |
| |
|
1.083 |
3 |
6 |
| HOCHNH |
hydroxymethylimine |
1.091 |
1 |
4 |
| CH2COH+ |
ketene, protonated |
1.086 |
1 |
4 |
| |
|
1.086 |
1 |
5 |
| CHSNH2 |
thioformamide |
1.088 |
1 |
4 |
| NHCHSH |
Methanimidothioic acid |
1.090 |
2 |
5 |
| CH2CHF |
Ethene, fluoro- |
1.079 |
1 |
4 |
| |
|
1.077 |
2 |
5 |
| |
|
1.076 |
2 |
6 |
| CH2FOH |
fluoromethanol |
1.089 |
1 |
4 |
| |
|
1.084 |
1 |
5 |
| CH3MgBr |
Methyl Magnesium Bromide |
1.089 |
1 |
4 |
| |
|
1.089 |
1 |
5 |
| |
|
1.089 |
1 |
6 |
| CH3CCH |
propyne |
1.087 |
1 |
5 |
| |
|
1.087 |
1 |
6 |
| |
|
1.087 |
1 |
7 |
| |
|
1.061 |
3 |
4 |
| CH2CCH2 |
allene |
1.080 |
2 |
4 |
| |
|
1.080 |
2 |
5 |
| |
|
1.080 |
3 |
6 |
| |
|
1.080 |
3 |
7 |
| C3H4 |
cyclopropene |
1.084 |
1 |
6 |
| |
|
1.084 |
1 |
7 |
| |
|
1.072 |
2 |
4 |
| |
|
1.072 |
3 |
5 |
| CH3CHO |
Acetaldehyde |
1.105 |
1 |
4 |
| |
|
1.084 |
2 |
5 |
| |
|
1.089 |
2 |
6 |
| |
|
1.089 |
2 |
7 |
| CH3CHO+ |
acetaldehyde cation |
1.107 |
1 |
4 |
| |
|
1.082 |
2 |
5 |
| |
|
1.091 |
2 |
6 |
| |
|
1.091 |
2 |
7 |
| C2H4O |
Ethylene oxide |
1.081 |
2 |
4 |
| |
|
1.081 |
2 |
5 |
| |
|
1.081 |
3 |
6 |
| |
|
1.081 |
3 |
7 |
| C2H4O+ |
ethylene oxide cation |
1.084 |
2 |
4 |
| |
|
1.084 |
2 |
5 |
| |
|
1.084 |
3 |
6 |
| |
|
1.084 |
3 |
7 |
| NH2CHOH+ |
Formamide, O-protonated |
1.082 |
1 |
4 |
| C2H4S |
Thiirane |
1.080 |
2 |
4 |
| |
|
1.080 |
2 |
5 |
| |
|
1.080 |
3 |
6 |
| |
|
1.080 |
3 |
7 |
| CH2CHSH |
Ethenethiol |
1.080 |
1 |
4 |
| |
|
1.079 |
1 |
5 |
| |
|
1.082 |
2 |
6 |
| CH3SSH |
Hydrogen methyl disulfide |
1.085 |
1 |
5 |
| |
|
1.088 |
1 |
6 |
| |
|
1.085 |
1 |
7 |
| HSCH2SH |
Methanedithiol |
1.086 |
1 |
4 |
| |
|
1.086 |
1 |
5 |
| CH3CHS |
Thioacetaldehyde |
1.090 |
1 |
4 |
| |
|
1.085 |
2 |
5 |
| |
|
1.090 |
2 |
6 |
| |
|
1.090 |
2 |
7 |
| CH2CH2Cl |
2-chloroethyl radical |
1.076 |
1 |
4 |
| |
|
1.076 |
1 |
5 |
| |
|
1.084 |
2 |
6 |
| |
|
1.084 |
2 |
7 |
| CHClCH3 |
1-chloroethyl radical |
1.076 |
1 |
4 |
| |
|
1.088 |
2 |
5 |
| |
|
1.087 |
2 |
6 |
| |
|
1.093 |
2 |
7 |
| C3H5 |
Allyl radical |
1.083 |
1 |
2 |
| |
|
1.077 |
3 |
5 |
| |
|
1.079 |
3 |
7 |
| |
|
1.079 |
4 |
8 |
| |
|
1.077 |
4 |
6 |
| NH2CH2OH |
aminomethanol |
1.090 |
2 |
6 |
| |
|
1.085 |
2 |
7 |
| C2H5Br |
Ethyl bromide |
1.089 |
1 |
6 |
| |
|
1.086 |
1 |
7 |
| |
|
1.086 |
1 |
8 |
| |
|
1.085 |
2 |
4 |
| |
|
1.085 |
2 |
5 |
| C3H6 |
Cyclopropane |
1.078 |
1 |
7 |
| |
|
1.078 |
1 |
4 |
| |
|
1.078 |
2 |
5 |
| |
|
1.078 |
2 |
8 |
| |
|
1.078 |
3 |
9 |
| |
|
1.078 |
3 |
6 |
| CH2CHCH3 |
Propene |
1.087 |
1 |
7 |
| |
|
1.089 |
1 |
8 |
| |
|
1.089 |
1 |
9 |
| |
|
1.084 |
2 |
6 |
| |
|
1.081 |
3 |
4 |
| |
|
1.079 |
3 |
5 |
| C2H6N+ |
aziridine, protonated |
1.077 |
2 |
6 |
| |
|
1.077 |
2 |
7 |
| |
|
1.077 |
3 |
8 |
| |
|
1.077 |
3 |
9 |
| CH3CH2OH |
Ethanol |
1.087 |
1 |
5 |
| |
|
1.086 |
1 |
6 |
| |
|
1.086 |
1 |
7 |
| |
|
1.092 |
2 |
8 |
| |
|
1.092 |
2 |
9 |
| CH3OCH3 |
Dimethyl ether |
1.084 |
2 |
4 |
| |
|
1.093 |
2 |
6 |
| |
|
1.093 |
2 |
7 |
| |
|
1.093 |
3 |
8 |
| |
|
1.093 |
3 |
9 |
| |
|
1.084 |
3 |
5 |
| CH3CH2SH |
ethanethiol |
1.089 |
1 |
4 |
| |
|
1.088 |
1 |
5 |
| |
|
1.086 |
1 |
6 |
| |
|
1.087 |
2 |
7 |
| |
|
1.088 |
2 |
8 |
| CH3SCH3 |
Dimethyl sulfide |
1.086 |
2 |
4 |
| |
|
1.087 |
2 |
6 |
| |
|
1.087 |
2 |
7 |
| |
|
1.087 |
3 |
8 |
| |
|
1.087 |
3 |
9 |
| |
|
1.086 |
3 |
5 |
| CH3SCH3+ |
dimethyl sulfide cation |
1.084 |
2 |
4 |
| |
|
1.090 |
2 |
6 |
| |
|
1.090 |
2 |
7 |
| |
|
1.090 |
3 |
8 |
| |
|
1.090 |
3 |
9 |
| |
|
1.084 |
3 |
5 |
| CH3CHCH3 |
Isopropyl radical |
1.079 |
1 |
4 |
| |
|
1.090 |
2 |
5 |
| |
|
1.096 |
2 |
7 |
| |
|
1.086 |
2 |
8 |
| |
|
1.096 |
3 |
9 |
| |
|
1.086 |
3 |
10 |
| |
|
1.090 |
3 |
6 |
| CH3CHCH3+ |
Isopropyl cation |
1.088 |
1 |
2 |
| |
|
1.083 |
3 |
5 |
| |
|
1.117 |
3 |
7 |
| |
|
1.086 |
3 |
8 |
| |
|
1.117 |
4 |
9 |
| |
|
1.086 |
4 |
10 |
| |
|
1.083 |
4 |
6 |
| C3H7 |
n-Propyl radical |
1.077 |
1 |
9 |
| |
|
1.078 |
1 |
10 |
| |
|
1.096 |
2 |
7 |
| |
|
1.091 |
2 |
8 |
| |
|
1.087 |
3 |
4 |
| |
|
1.088 |
3 |
5 |
| |
|
1.088 |
3 |
6 |
| C3H8 |
Propane |
1.090 |
1 |
4 |
| |
|
1.090 |
1 |
5 |
| |
|
1.088 |
2 |
6 |
| |
|
1.089 |
2 |
8 |
| |
|
1.089 |
2 |
9 |
| |
|
1.089 |
3 |
10 |
| |
|
1.089 |
3 |
11 |
| |
|
1.088 |
3 |
7 |
| CHF3 |
Methane, trifluoro- |
1.085 |
1 |
2 |
| CHBrCl2 |
Methane, bromodichloro- |
1.082 |
1 |
2 |
| CHFClBr |
fluorochlorobromomethane |
1.083 |
1 |
5 |
| CHBrF2 |
Methane, bromodifluoro- |
1.085 |
1 |
2 |
| CHBr2F |
dibromofluoromethane |
1.083 |
1 |
2 |
| H2CNCN |
cyanamide, methylene |
1.081 |
1 |
5 |
| |
|
1.087 |
1 |
6 |
| C2H2O2 |
Ethanedial |
1.101 |
1 |
3 |
| |
|
1.101 |
2 |
4 |
| C3H2O |
Propadienal |
1.085 |
1 |
5 |
| |
|
1.083 |
1 |
6 |
| CHFCHClz |
(Z)-1-Chloro-2-fluoroethene |
1.077 |
1 |
5 |
| |
|
1.079 |
2 |
6 |
| CHFCHCl |
(E)-1-chloro-2-fluoroethene |
1.078 |
1 |
5 |
| |
|
1.079 |
2 |
6 |
| C2H2ClF |
1-chloro-1-fluoroethylene |
1.077 |
2 |
5 |
| |
|
1.074 |
2 |
6 |
| CHBrCHBr |
Ethene, 1,2-dibromo-, (Z)- |
1.079 |
1 |
5 |
| |
|
1.079 |
2 |
6 |
| CH3NO2 |
Methane, nitro- |
1.085 |
1 |
3 |
| |
|
1.081 |
1 |
4 |
| |
|
1.081 |
1 |
5 |
| HOCH2CN |
cyanomethanol |
1.091 |
1 |
4 |
| |
|
1.086 |
1 |
5 |
| CH3NCO |
methylisocyante |
1.084 |
1 |
5 |
| |
|
1.087 |
1 |
6 |
| |
|
1.087 |
1 |
7 |
| CH2CHCHO |
Acrolein |
1.105 |
1 |
5 |
| |
|
1.081 |
2 |
6 |
| |
|
1.079 |
3 |
7 |
| |
|
1.082 |
3 |
8 |
| CH3CHF2 |
Ethane, 1,1-difluoro- |
1.088 |
1 |
3 |
| |
|
1.086 |
2 |
6 |
| |
|
1.085 |
2 |
7 |
| |
|
1.085 |
2 |
8 |
| C2H4F2 |
1,2-difluoroethane |
1.089 |
1 |
5 |
| |
|
1.088 |
1 |
6 |
| |
|
1.089 |
2 |
7 |
| |
|
1.088 |
2 |
8 |
| CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.084 |
1 |
5 |
| |
|
1.084 |
1 |
6 |
| |
|
1.084 |
2 |
7 |
| |
|
1.084 |
2 |
8 |
| CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.087 |
1 |
5 |
| |
|
1.085 |
1 |
6 |
| |
|
1.088 |
2 |
7 |
| |
|
1.086 |
2 |
8 |
| C2H5CN |
ethyl cyanide |
1.086 |
1 |
5 |
| |
|
1.086 |
1 |
6 |
| |
|
1.086 |
1 |
7 |
| |
|
1.089 |
2 |
8 |
| |
|
1.089 |
2 |
9 |
| CH3C(OH)=NH |
Ethaninidic acid |
1.084 |
2 |
5 |
| |
|
1.087 |
2 |
6 |
| |
|
1.087 |
2 |
7 |
| CH3CSNH2 |
Ethanethioamide |
1.082 |
3 |
5 |
| |
|
1.090 |
3 |
6 |
| |
|
1.090 |
3 |
7 |
| CH2FCH2OH |
2-fluoroethanol |
1.088 |
1 |
5 |
| |
|
1.092 |
1 |
6 |
| |
|
1.088 |
2 |
7 |
| |
|
1.087 |
2 |
8 |
| CH2CHCH2F |
Allyl Fluoride |
1.090 |
1 |
8 |
| |
|
1.090 |
1 |
9 |
| |
|
1.084 |
2 |
7 |
| |
|
1.078 |
3 |
5 |
| |
|
1.079 |
3 |
6 |
| C4H6 |
1-Methylcyclopropene |
1.503 |
1 |
2 |
| |
|
3.398 |
4 |
6 |
| |
|
1.824 |
5 |
6 |
| |
|
4.202 |
7 |
10 |
| |
|
1.769 |
8 |
10 |
| |
|
1.752 |
9 |
10 |
| H2NCHCHNH2 |
diaminoethylene |
1.083 |
1 |
5 |
| |
|
1.083 |
2 |
6 |
| CH3COCH3 |
Acetone |
1.084 |
3 |
5 |
| |
|
1.089 |
3 |
7 |
| |
|
1.089 |
3 |
8 |
| |
|
1.089 |
4 |
9 |
| |
|
1.089 |
4 |
10 |
| |
|
1.084 |
4 |
6 |
| CH3CH2CHO |
Propanal |
1.086 |
1 |
5 |
| |
|
1.086 |
1 |
6 |
| |
|
1.086 |
1 |
7 |
| |
|
1.093 |
2 |
8 |
| |
|
1.093 |
2 |
9 |
| |
|
1.105 |
3 |
10 |
| C3H6O |
Acetone enol |
1.084 |
1 |
5 |
| |
|
1.088 |
1 |
6 |
| |
|
1.088 |
1 |
7 |
| |
|
1.076 |
3 |
8 |
| |
|
1.080 |
3 |
9 |
| CH3SOCH3 |
Dimethyl sulfoxide |
1.087 |
3 |
5 |
| |
|
1.087 |
3 |
9 |
| |
|
1.085 |
3 |
7 |
| |
|
1.085 |
4 |
8 |
| |
|
1.087 |
4 |
10 |
| |
|
1.087 |
4 |
6 |
| CH7N3 |
triaminomethane |
1.090 |
1 |
2 |
| CH3CHFCH3 |
2-Fluoropropane |
1.091 |
1 |
3 |
| |
|
1.088 |
4 |
10 |
| |
|
1.086 |
4 |
8 |
| |
|
1.086 |
5 |
9 |
| |
|
1.088 |
5 |
11 |
| |
|
1.088 |
5 |
7 |
| CH2FCH2CH3 |
1-Fluoropropane |
1.088 |
1 |
5 |
| |
|
1.090 |
1 |
6 |
| |
|
1.090 |
2 |
7 |
| |
|
1.091 |
2 |
8 |
| |
|
1.087 |
3 |
9 |
| |
|
1.086 |
3 |
10 |
| |
|
1.089 |
3 |
11 |
| CH3CHClCH3 |
Propane, 2-chloro- |
1.088 |
2 |
5 |
| |
|
1.089 |
3 |
6 |
| |
|
1.086 |
3 |
8 |
| |
|
1.088 |
3 |
10 |
| |
|
1.088 |
4 |
11 |
| |
|
1.086 |
4 |
9 |
| |
|
1.089 |
4 |
7 |
| CH2CHCH2CH3 |
1-Butene |
1.088 |
1 |
6 |
| |
|
1.088 |
1 |
7 |
| |
|
1.089 |
1 |
8 |
| |
|
1.092 |
2 |
9 |
| |
|
1.090 |
2 |
10 |
| |
|
1.086 |
3 |
5 |
| |
|
1.081 |
4 |
11 |
| |
|
1.079 |
4 |
12 |
| C3H7OH |
1-Propanol |
1.087 |
1 |
5 |
| |
|
1.089 |
1 |
6 |
| |
|
1.086 |
1 |
7 |
| |
|
1.090 |
2 |
8 |
| |
|
1.091 |
2 |
9 |
| |
|
1.094 |
3 |
10 |
| |
|
1.092 |
3 |
11 |
| NH2CH2CH2CH3 |
1-Propanamine |
1.087 |
1 |
5 |
| |
|
1.089 |
1 |
6 |
| |
|
1.089 |
1 |
7 |
| |
|
1.092 |
2 |
8 |
| |
|
1.092 |
2 |
9 |
| |
|
1.091 |
3 |
10 |
| |
|
1.091 |
3 |
11 |
| CH3CH2CH2CH3 |
Butane |
1.092 |
1 |
5 |
| |
|
1.092 |
1 |
6 |
| |
|
1.092 |
2 |
7 |
| |
|
1.092 |
2 |
8 |
| |
|
1.088 |
3 |
9 |
| |
|
1.089 |
3 |
11 |
| |
|
4.692 |
3 |
12 |
| |
|
1.089 |
4 |
13 |
| |
|
1.089 |
4 |
14 |
| |
|
4.198 |
4 |
10 |
| CHOOCHO |
diformyl ether |
1.096 |
2 |
6 |
| CHCl2CHO |
dichloroacetaldehyde |
1.088 |
1 |
3 |
| |
|
1.102 |
2 |
7 |
| CH2ClCCCl |
1,3-dichloropropyne |
1.086 |
3 |
6 |
| |
|
1.086 |
3 |
7 |
| CHCl2CCH |
3,3-dichloropropyne |
1.062 |
1 |
6 |
| |
|
1.086 |
3 |
7 |
| C2H2N2O |
Furazan |
1.074 |
4 |
6 |
| |
|
1.074 |
5 |
7 |
| C3H3NO |
Isoxazole |
1.073 |
1 |
6 |
| |
|
1.076 |
2 |
7 |
| |
|
1.075 |
3 |
8 |
| C3H3NS |
Thiazole |
1.078 |
2 |
6 |
| |
|
1.076 |
3 |
7 |
| |
|
1.079 |
5 |
8 |
| CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.087 |
1 |
6 |
| |
|
1.087 |
1 |
7 |
| |
|
1.088 |
2 |
8 |
| C5H4 |
pentatetraene |
1.082 |
4 |
6 |
| |
|
1.082 |
4 |
7 |
| |
|
1.082 |
5 |
8 |
| |
|
1.082 |
5 |
9 |
| C3H4N2 |
2H-Imidazole |
1.089 |
1 |
6 |
| |
|
1.089 |
1 |
7 |
| |
|
1.078 |
4 |
8 |
| |
|
1.078 |
5 |
9 |
| CH3COCCH |
3-butyn-2-one |
1.084 |
1 |
6 |
| |
|
1.089 |
1 |
7 |
| |
|
1.089 |
1 |
8 |
| |
|
1.062 |
5 |
9 |
| C4H4Se |
selenophene |
1.077 |
2 |
6 |
| |
|
1.077 |
3 |
7 |
| |
|
1.080 |
4 |
8 |
| |
|
1.080 |
5 |
9 |
| C4H5N |
Pyrrole |
1.075 |
3 |
7 |
| |
|
1.075 |
4 |
8 |
| |
|
1.076 |
5 |
9 |
| |
|
1.076 |
6 |
10 |
| CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
1.080 |
1 |
6 |
| |
|
1.078 |
1 |
7 |
| |
|
1.084 |
3 |
8 |
| |
|
1.079 |
4 |
9 |
| |
|
1.079 |
4 |
10 |
| C5H6 |
Propellane |
1.082 |
1 |
6 |
| |
|
1.082 |
1 |
7 |
| |
|
1.082 |
3 |
8 |
| |
|
1.082 |
3 |
9 |
| |
|
1.082 |
4 |
10 |
| |
|
1.082 |
4 |
11 |
| HCOOC2H5 |
Ethyl formate |
1.087 |
1 |
6 |
| |
|
1.086 |
1 |
7 |
| |
|
1.086 |
1 |
8 |
| |
|
1.088 |
2 |
9 |
| |
|
1.088 |
2 |
10 |
| |
|
1.093 |
4 |
11 |
| C2H6O2S |
Dimethyl sulfone |
1.086 |
4 |
6 |
| |
|
1.085 |
4 |
8 |
| |
|
1.085 |
4 |
9 |
| |
|
1.085 |
5 |
10 |
| |
|
1.085 |
5 |
11 |
| |
|
1.086 |
5 |
7 |
| CH2FCH2CH2F |
1,3-difluoropropane |
1.090 |
1 |
6 |
| |
|
1.090 |
1 |
7 |
| |
|
1.087 |
2 |
8 |
| |
|
1.087 |
2 |
9 |
| |
|
1.087 |
3 |
10 |
| |
|
1.087 |
3 |
11 |
| CH3CCl2CH3 |
Propane, 2,2-dichloro- |
1.085 |
4 |
6 |
| |
|
1.088 |
4 |
8 |
| |
|
1.088 |
4 |
9 |
| |
|
1.088 |
5 |
10 |
| |
|
1.088 |
5 |
11 |
| |
|
1.085 |
5 |
7 |
| C5H8 |
Bicyclo[1.1.1]pentane |
1.088 |
1 |
6 |
| |
|
1.089 |
2 |
8 |
| |
|
1.089 |
2 |
9 |
| |
|
1.089 |
3 |
10 |
| |
|
1.089 |
3 |
11 |
| |
|
1.089 |
4 |
12 |
| |
|
1.089 |
4 |
13 |
| |
|
1.088 |
5 |
7 |
| C4H10O |
Methyl propyl ether |
1.085 |
1 |
6 |
| |
|
1.093 |
1 |
7 |
| |
|
1.093 |
1 |
8 |
| |
|
1.098 |
3 |
9 |
| |
|
1.098 |
3 |
10 |
| |
|
1.089 |
4 |
11 |
| |
|
1.089 |
4 |
12 |
| |
|
1.089 |
5 |
13 |
| |
|
1.089 |
5 |
14 |
| |
|
1.087 |
5 |
15 |
| C(CH3)3SH |
2-Propanethiol, 2-methyl- |
1.090 |
3 |
7 |
| |
|
1.089 |
3 |
8 |
| |
|
1.089 |
3 |
9 |
| |
|
1.091 |
4 |
10 |
| |
|
1.088 |
4 |
12 |
| |
|
1.089 |
4 |
13 |
| |
|
1.088 |
5 |
14 |
| |
|
1.089 |
5 |
15 |
| |
|
1.091 |
5 |
11 |
| C4H9SH |
1-Butanethiol |
1.088 |
2 |
7 |
| |
|
1.088 |
2 |
8 |
| |
|
1.092 |
3 |
9 |
| |
|
1.092 |
3 |
10 |
| |
|
1.091 |
4 |
11 |
| |
|
1.091 |
4 |
12 |
| |
|
1.087 |
5 |
13 |
| |
|
1.089 |
5 |
14 |
| |
|
1.089 |
5 |
15 |
| C3H2O3 |
vinylene carbonate |
1.071 |
5 |
7 |
| |
|
1.071 |
6 |
8 |
| C6H6 |
Benzene |
1.081 |
1 |
7 |
| |
|
1.081 |
2 |
8 |
| |
|
1.081 |
3 |
9 |
| |
|
1.081 |
4 |
10 |
| |
|
1.081 |
5 |
11 |
| |
|
1.081 |
6 |
12 |
| C6H6 |
Prismane |
1.078 |
1 |
7 |
| |
|
1.078 |
2 |
8 |
| |
|
1.078 |
3 |
9 |
| |
|
1.078 |
4 |
10 |
| |
|
1.078 |
5 |
11 |
| |
|
1.078 |
6 |
12 |
| C6H6 |
Benzvalene |
1.077 |
1 |
7 |
| |
|
1.077 |
2 |
8 |
| |
|
1.080 |
3 |
9 |
| |
|
1.080 |
4 |
10 |
| |
|
1.077 |
5 |
11 |
| |
|
1.077 |
6 |
12 |
| C6H6 |
Dewar Benzene |
1.515 |
2 |
7 |
| |
|
1.515 |
2 |
8 |
| |
|
1.343 |
5 |
8 |
| |
|
1.080 |
5 |
9 |
| |
|
1.080 |
6 |
10 |
| |
|
1.343 |
6 |
7 |
| C6H6 |
1,2,4,5-Hexatetraene |
1.084 |
1 |
7 |
| |
|
1.084 |
2 |
8 |
| |
|
1.082 |
5 |
9 |
| |
|
1.082 |
5 |
10 |
| |
|
1.082 |
6 |
11 |
| |
|
1.082 |
6 |
12 |
| C4H6O2 |
γ–Butyrolactone |
1.084 |
2 |
7 |
| |
|
1.091 |
2 |
8 |
| |
|
1.088 |
3 |
9 |
| |
|
1.086 |
3 |
10 |
| |
|
1.085 |
4 |
11 |
| |
|
1.090 |
4 |
12 |
| C3H6O3 |
1,3,5-Trioxane |
1.083 |
1 |
7 |
| |
|
1.099 |
1 |
8 |
| |
|
1.083 |
2 |
9 |
| |
|
1.099 |
2 |
10 |
| |
|
1.083 |
3 |
11 |
| |
|
1.099 |
3 |
12 |
| C5H6O |
Pentadienal |
1.106 |
1 |
7 |
| |
|
1.083 |
3 |
8 |
| |
|
1.087 |
4 |
9 |
| |
|
1.083 |
5 |
10 |
| |
|
1.081 |
6 |
11 |
| |
|
1.079 |
6 |
12 |
| C4H8O2 |
Ethyl acetate |
1.083 |
1 |
7 |
| |
|
1.086 |
1 |
8 |
| |
|
1.086 |
1 |
9 |
| |
|
1.088 |
5 |
10 |
| |
|
1.088 |
5 |
11 |
| |
|
1.087 |
6 |
12 |
| |
|
1.086 |
6 |
13 |
| |
|
1.086 |
6 |
14 |
| C5H10O |
3-Pentanone |
1.092 |
3 |
7 |
| |
|
1.092 |
3 |
8 |
| |
|
1.092 |
4 |
9 |
| |
|
1.092 |
4 |
10 |
| |
|
1.087 |
5 |
11 |
| |
|
1.086 |
5 |
12 |
| |
|
1.086 |
5 |
13 |
| |
|
1.087 |
6 |
14 |
| |
|
1.086 |
6 |
15 |
| |
|
1.086 |
6 |
16 |
| CH(CN)3 |
tricyanomethane |
1.094 |
1 |
2 |
| C5H4O2 |
furfural |
1.075 |
2 |
8 |
| |
|
1.075 |
3 |
9 |
| |
|
1.076 |
5 |
10 |
| |
|
1.102 |
6 |
11 |
| C7H7+ |
cycloheptatrienyl cation |
1.083 |
1 |
8 |
| |
|
1.083 |
2 |
9 |
| |
|
1.083 |
3 |
10 |
| |
|
1.083 |
4 |
11 |
| |
|
1.083 |
5 |
12 |
| |
|
1.083 |
6 |
13 |
| |
|
1.083 |
7 |
14 |
| C6H12O |
Oxepane |
1.089 |
2 |
8 |
| |
|
1.096 |
2 |
9 |
| |
|
1.091 |
3 |
10 |
| |
|
1.091 |
3 |
11 |
| |
|
1.092 |
4 |
12 |
| |
|
1.090 |
4 |
13 |
| |
|
1.091 |
5 |
14 |
| |
|
1.094 |
5 |
15 |
| |
|
1.091 |
6 |
16 |
| |
|
1.092 |
6 |
17 |
| |
|
1.095 |
7 |
18 |
| |
|
1.090 |
7 |
19 |
| C6H4F2 |
1,4-difluorobenzene |
1.080 |
3 |
9 |
| |
|
1.080 |
4 |
10 |
| |
|
1.080 |
5 |
11 |
| |
|
1.080 |
6 |
12 |
| C6H4Cl2 |
1,4-dichlorobenzene |
1.080 |
3 |
9 |
| |
|
1.080 |
4 |
10 |
| |
|
1.080 |
5 |
11 |
| |
|
1.080 |
6 |
12 |
| C6H5NO |
nitrosobenzene |
1.080 |
2 |
9 |
| |
|
1.081 |
3 |
10 |
| |
|
1.081 |
4 |
11 |
| |
|
1.081 |
5 |
12 |
| |
|
1.081 |
6 |
13 |
| C6H5CHO |
benzaldehyde |
1.081 |
2 |
10 |
| |
|
1.081 |
3 |
11 |
| |
|
1.081 |
4 |
12 |
| |
|
1.081 |
5 |
13 |
| |
|
1.083 |
6 |
14 |
| |
|
1.105 |
7 |
9 |
| C8H8 |
cubane |
1.086 |
1 |
9 |
| |
|
1.086 |
2 |
10 |
| |
|
1.086 |
3 |
11 |
| |
|
1.086 |
4 |
12 |
| |
|
1.086 |
5 |
13 |
| |
|
1.086 |
6 |
14 |
| |
|
1.086 |
7 |
15 |
| |
|
1.086 |
8 |
16 |
| C14H14 |
Bibenzyl |
1.081 |
1 |
15 |
| |
|
1.081 |
2 |
16 |
| |
|
1.083 |
3 |
20 |
| |
|
1.082 |
4 |
21 |
| |
|
1.081 |
5 |
17 |
| |
|
1.081 |
6 |
18 |
| |
|
1.083 |
7 |
19 |
| |
|
1.082 |
8 |
22 |
| |
|
1.084 |
11 |
23 |
| |
|
1.084 |
12 |
24 |
| |
|
1.091 |
13 |
26 |
| |
|
1.091 |
13 |
27 |
| |
|
1.091 |
14 |
28 |
| |
|
1.091 |
14 |
25 |