Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2H- |
Ethynyl anion |
1.263 |
1 |
2 |
C2H |
Ethynyl radical |
1.194 |
1 |
2 |
HCCH- |
acetylene anion |
1.221 |
1 |
2 |
C2H2+ |
acetylene cation |
1.266 |
1 |
2 |
H2CC- |
vinylidene anion |
1.351 |
1 |
2 |
C2H3- |
vinyl anion |
1.374 |
1 |
2 |
C2H3 |
vinyl |
1.302 |
1 |
2 |
C2H3+ |
vinyl cation |
1.240 |
2 |
3 |
C2H5 |
Ethyl radical |
1.502 |
1 |
2 |
C2H6 |
Ethane |
1.536 |
1 |
2 |
C3 |
carbon trimer |
1.307 |
1 |
2 |
|
|
1.307 |
1 |
3 |
HCCO |
ketenyl radical |
1.327 |
1 |
2 |
HCCBr |
bromoacetylene |
1.217 |
1 |
2 |
C2H2O |
Oxirene |
1.284 |
2 |
3 |
CH2CO |
Ketene |
1.330 |
1 |
2 |
CH2CS |
Thioketene |
1.325 |
1 |
2 |
CH3CN- |
acetonitrile anion |
1.479 |
1 |
2 |
CH3CN |
Acetonitrile |
1.475 |
1 |
2 |
CHNCH2 |
2H-Azirine |
1.448 |
2 |
3 |
HCNCH2+ |
2H-Azirine cation |
1.724 |
2 |
3 |
CHNHCH |
1H-Azirine |
1.292 |
2 |
3 |
H2CCNH |
Ethenimine |
1.327 |
1 |
2 |
HCCNH2 |
Ethynamine |
1.219 |
1 |
2 |
CH2COH+ |
ketene, protonated |
1.294 |
1 |
2 |
CH3CCH |
propyne |
1.476 |
1 |
2 |
|
|
1.219 |
2 |
3 |
C3H4 |
cyclopropene |
1.524 |
1 |
2 |
|
|
1.524 |
1 |
3 |
|
|
1.310 |
2 |
3 |
CH3CHO |
Acetaldehyde |
1.511 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.502 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.479 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.471 |
2 |
3 |
C2H4S |
Thiirane |
1.493 |
2 |
3 |
CH2CHSH |
Ethenethiol |
1.346 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
1.504 |
1 |
2 |
CH2CH2Cl |
2-chloroethyl radical |
1.483 |
1 |
2 |
CHClCH3 |
1-chloroethyl radical |
1.496 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.496 |
1 |
2 |
CH3CHOH+ |
acetaldehyde, protonated |
1.464 |
1 |
2 |
CH2CHCH3 |
Propene |
1.509 |
1 |
2 |
|
|
1.346 |
2 |
3 |
C2H6N+ |
aziridine, protonated |
1.489 |
2 |
3 |
CH3CH2SH |
ethanethiol |
1.532 |
1 |
2 |
CH3CHCH3+ |
Isopropyl cation |
1.449 |
1 |
3 |
|
|
1.449 |
1 |
4 |
C3H7 |
n-Propyl radical |
1.504 |
1 |
2 |
|
|
1.538 |
2 |
3 |
C3H7+ |
cyclopropane, protonated |
1.401 |
1 |
2 |
|
|
1.739 |
1 |
3 |
|
|
1.828 |
2 |
3 |
C3H8 |
Propane |
1.536 |
1 |
2 |
|
|
1.536 |
1 |
3 |
CH3CH2NH3+ |
ethylamine, protonated |
1.524 |
2 |
3 |
C4 |
Carbon tetramer |
1.305 |
1 |
2 |
|
|
1.325 |
1 |
3 |
|
|
1.325 |
2 |
4 |
C2N2 |
Cyanogen |
1.403 |
1 |
2 |
C3O |
Tricarbon monoxide |
1.282 |
1 |
2 |
HNCCNH |
Ethenediimine |
1.326 |
1 |
2 |
C3H2O |
Propadienal |
1.343 |
1 |
2 |
|
|
1.328 |
2 |
3 |
CHFCHClz |
(Z)-1-Chloro-2-fluoroethene |
1.338 |
1 |
2 |
CHFCHCl |
(E)-1-chloro-2-fluoroethene |
1.337 |
1 |
2 |
C2H2ClF |
1-chloro-1-fluoroethylene |
1.335 |
1 |
2 |
CHBrCHBr |
Ethene, 1,2-dibromo-, (Z)- |
1.340 |
1 |
2 |
HOCH2CN |
cyanomethanol |
1.489 |
1 |
2 |
NH2CH2CN |
Aminoacetonitrile |
1.492 |
2 |
3 |
NH2CCNH2 |
Diaminoacetylene |
1.222 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.511 |
1 |
2 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
1.522 |
1 |
2 |
CH3CHNOH |
Acetaldoxime |
1.506 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.508 |
1 |
2 |
CH3CSNH2 |
Ethanethioamide |
1.516 |
1 |
3 |
CH2CHCH2F |
Allyl Fluoride |
1.505 |
1 |
2 |
|
|
1.344 |
2 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.523 |
1 |
2 |
C4H6 |
Bicyclo[1.1.0]butane |
1.508 |
1 |
2 |
|
|
1.510 |
1 |
3 |
|
|
1.510 |
1 |
4 |
|
|
1.510 |
2 |
3 |
|
|
1.510 |
2 |
4 |
H2NCHCHNH2 |
diaminoethylene |
1.348 |
1 |
2 |
CH3CH2CHO |
Propanal |
1.530 |
1 |
2 |
|
|
1.514 |
2 |
3 |
C3H5OH |
Cyclopropanol |
1.503 |
1 |
2 |
|
|
1.514 |
1 |
3 |
|
|
1.531 |
2 |
3 |
C3H6O |
Acetone enol |
1.503 |
1 |
2 |
|
|
1.348 |
2 |
3 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.519 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
1.522 |
1 |
4 |
|
|
1.522 |
1 |
5 |
CH2FCH2CH3 |
1-Fluoropropane |
1.522 |
1 |
2 |
|
|
1.535 |
2 |
3 |
CH2CHCH2CH3 |
1-Butene |
1.541 |
1 |
2 |
|
|
1.511 |
2 |
3 |
|
|
1.346 |
3 |
4 |
C4H8 |
cyclobutane |
1.561 |
1 |
3 |
|
|
1.561 |
1 |
4 |
|
|
1.561 |
2 |
3 |
|
|
1.561 |
2 |
4 |
NH2CH2CH2CH3 |
1-Propanamine |
1.536 |
1 |
2 |
|
|
1.537 |
2 |
3 |
CH3CH2CH2CH3 |
Butane |
1.536 |
1 |
2 |
|
|
1.536 |
1 |
3 |
|
|
1.536 |
2 |
4 |
C3H7NH3+ |
n-propylamine, protonated |
1.538 |
1 |
2 |
|
|
1.528 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.288 |
1 |
2 |
|
|
1.288 |
1 |
3 |
CH2ClCCCl |
1,3-dichloropropyne |
1.215 |
1 |
2 |
|
|
1.467 |
2 |
3 |
CHCl2CCH |
3,3-dichloropropyne |
1.216 |
1 |
2 |
|
|
1.465 |
2 |
3 |
C2H2N2O |
Furazan |
1.433 |
4 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.517 |
1 |
2 |
C5H4 |
pentatetraene |
1.293 |
1 |
2 |
|
|
1.293 |
1 |
3 |
|
|
1.328 |
2 |
4 |
|
|
1.328 |
3 |
5 |
C3H4N2 |
1H-Imidazole |
1.382 |
3 |
5 |
C3H4N2 |
4H-Imidazole |
1.509 |
4 |
5 |
C3H4N2 |
2H-Imidazole |
1.464 |
4 |
5 |
CH3COCCH |
3-butyn-2-one |
1.514 |
1 |
2 |
|
|
1.476 |
2 |
4 |
|
|
1.220 |
4 |
5 |
C4H4Se |
selenophene |
1.374 |
2 |
4 |
|
|
1.374 |
3 |
5 |
|
|
1.446 |
4 |
5 |
C4H5N |
Pyrrole |
1.389 |
3 |
5 |
|
|
1.389 |
4 |
6 |
|
|
1.437 |
5 |
6 |
CH3OCH2CN |
Methoxyacetonitrile |
1.493 |
3 |
4 |
C5H6 |
Propellane |
1.529 |
1 |
2 |
|
|
1.529 |
1 |
5 |
|
|
1.529 |
2 |
3 |
|
|
1.594 |
2 |
5 |
|
|
2.259 |
3 |
4 |
|
|
1.529 |
3 |
5 |
|
|
1.529 |
4 |
5 |
C4H6N+ |
pyrrole, protonated |
1.348 |
2 |
4 |
|
|
1.348 |
3 |
5 |
|
|
1.481 |
4 |
5 |
C4H6N+ |
pyrrole, beta-protonated |
1.492 |
2 |
4 |
|
|
1.351 |
3 |
5 |
|
|
1.509 |
4 |
5 |
C4H6N+ |
pyrrole, alpha-protonated |
1.499 |
2 |
4 |
|
|
1.455 |
3 |
5 |
|
|
1.363 |
4 |
5 |
HCOOC2H5 |
Ethyl formate |
1.521 |
1 |
2 |
CH2CHSCHCH2 |
Divinyl sulfide |
1.346 |
2 |
4 |
|
|
1.347 |
3 |
5 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
1.524 |
1 |
4 |
|
|
1.524 |
1 |
5 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
1.499 |
1 |
2 |
|
|
1.346 |
2 |
3 |
|
|
1.508 |
3 |
4 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.566 |
1 |
2 |
|
|
1.566 |
1 |
3 |
|
|
1.566 |
1 |
4 |
|
|
1.566 |
2 |
5 |
|
|
1.566 |
3 |
5 |
|
|
1.566 |
4 |
5 |
C4H10O |
Methyl propyl ether |
1.525 |
3 |
4 |
|
|
1.536 |
4 |
5 |
C(CH3)3SH |
2-Propanethiol, 2-methyl- |
1.537 |
1 |
3 |
|
|
1.536 |
1 |
4 |
|
|
1.536 |
1 |
5 |
C4H9SH |
1-Butanethiol |
1.533 |
2 |
3 |
|
|
1.536 |
3 |
4 |
|
|
1.536 |
4 |
5 |
C4F2 |
difluorobutadiyne |
1.394 |
1 |
2 |
|
|
1.212 |
1 |
3 |
|
|
1.212 |
2 |
4 |
CF2CCl2 |
difluorodichloroethylene |
1.338 |
1 |
2 |
CFClCFCl |
cis-1,2-dichloro-1,2-difluoroethylene |
1.341 |
1 |
2 |
CFClCClF |
trans-1,2-dichloro-1,2-difluoroethylene |
1.339 |
1 |
2 |
C3H2O3 |
vinylene carbonate |
1.341 |
5 |
6 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
1.530 |
1 |
2 |
CHFClCHFCl |
1,2-dichloro-1,2-difluoroethane RR |
1.531 |
1 |
2 |
CHFClCHClF |
ethane, 1,2-dichloro-1,2-difluoro- |
1.529 |
1 |
2 |
C4H3ClO |
Furan, 2-chloro |
1.366 |
1 |
2 |
|
|
1.450 |
2 |
3 |
|
|
1.368 |
3 |
4 |
C2H4N2S2 |
Ethanedithioamide |
1.536 |
1 |
2 |
C6H6 |
Prismane |
1.535 |
1 |
2 |
|
|
1.535 |
1 |
3 |
|
|
1.568 |
1 |
4 |
|
|
1.535 |
2 |
3 |
|
|
1.568 |
2 |
6 |
|
|
1.568 |
3 |
5 |
|
|
1.535 |
4 |
5 |
|
|
1.535 |
4 |
6 |
|
|
1.535 |
5 |
6 |
C6H6 |
Benzvalene |
1.468 |
1 |
2 |
|
|
1.537 |
1 |
3 |
|
|
1.537 |
1 |
4 |
|
|
1.537 |
2 |
3 |
|
|
1.537 |
2 |
4 |
|
|
1.520 |
3 |
5 |
|
|
1.520 |
4 |
6 |
|
|
1.352 |
5 |
6 |
C6H6 |
Hexa-1,5-diene-3-yne |
1.224 |
1 |
2 |
|
|
1.442 |
1 |
3 |
|
|
1.442 |
2 |
4 |
|
|
1.352 |
3 |
5 |
|
|
1.352 |
4 |
6 |
C6H6 |
Dewar Benzene |
1.585 |
1 |
2 |
|
|
1.097 |
1 |
3 |
|
|
1.540 |
1 |
5 |
|
|
1.540 |
1 |
6 |
|
|
1.097 |
2 |
4 |
C6H6 |
1,2,4,5-Hexatetraene |
1.480 |
1 |
2 |
|
|
1.328 |
1 |
3 |
|
|
1.328 |
2 |
4 |
|
|
1.322 |
3 |
5 |
|
|
1.322 |
4 |
6 |
C4H6O2 |
γ–Butyrolactone |
1.527 |
1 |
2 |
|
|
1.537 |
2 |
3 |
|
|
1.539 |
3 |
4 |
C5H6O |
Pentadienal |
1.480 |
1 |
3 |
|
|
1.355 |
3 |
4 |
|
|
1.467 |
4 |
5 |
|
|
1.352 |
5 |
6 |
C6H7+ |
benzene, protonated |
1.479 |
1 |
2 |
|
|
1.479 |
1 |
3 |
|
|
1.379 |
2 |
4 |
|
|
1.379 |
3 |
5 |
|
|
1.421 |
4 |
6 |
|
|
1.421 |
5 |
6 |
C6H10 |
3-Hexyne |
1.220 |
1 |
2 |
|
|
1.480 |
1 |
3 |
|
|
1.480 |
2 |
4 |
|
|
1.541 |
3 |
5 |
|
|
1.541 |
4 |
6 |
C5H10O |
3-Pentanone |
1.525 |
2 |
3 |
|
|
1.525 |
2 |
4 |
|
|
1.531 |
3 |
5 |
|
|
1.531 |
4 |
6 |
CF3COF |
trifluoroacetyl fluoride |
1.550 |
1 |
2 |
F2CCCF2 |
tetrafluoroallene |
1.309 |
1 |
2 |
|
|
1.309 |
1 |
3 |
CF3COO- |
trifluoro acetate anion |
1.573 |
1 |
2 |
CH(CN)3 |
tricyanomethane |
1.487 |
1 |
3 |
|
|
1.487 |
1 |
4 |
|
|
1.487 |
1 |
5 |
CF3CHF2 |
pentafluoroethane |
1.533 |
1 |
2 |
C7H7+ |
cycloheptatrienyl cation |
1.407 |
1 |
2 |
|
|
1.407 |
1 |
7 |
|
|
1.407 |
2 |
3 |
|
|
1.407 |
3 |
4 |
|
|
1.407 |
4 |
5 |
|
|
1.407 |
5 |
6 |
|
|
1.407 |
6 |
7 |
C6H12O |
Oxepane |
1.541 |
2 |
3 |
|
|
1.543 |
3 |
4 |
|
|
1.543 |
4 |
5 |
|
|
1.539 |
5 |
6 |
|
|
1.533 |
6 |
7 |
C6H4Cl2 |
1,4-dichlorobenzene |
1.401 |
1 |
3 |
|
|
1.401 |
1 |
4 |
|
|
1.401 |
2 |
5 |
|
|
1.401 |
2 |
6 |
|
|
1.404 |
3 |
6 |
|
|
1.404 |
4 |
5 |
C6H5NO |
nitrosobenzene |
1.409 |
1 |
2 |
|
|
1.402 |
1 |
6 |
|
|
1.399 |
2 |
3 |
|
|
1.411 |
3 |
4 |
|
|
1.404 |
4 |
5 |
|
|
1.406 |
5 |
6 |
C3F6 |
hexafluoropropene |
1.338 |
1 |
2 |
|
|
1.503 |
2 |
3 |