Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2H- |
Ethynyl anion |
1.239 |
1 |
2 |
C2H |
Ethynyl radical |
1.174 |
1 |
2 |
HCCH- |
acetylene anion |
1.311 |
1 |
2 |
C2H2+ |
acetylene cation |
1.247 |
1 |
2 |
H2CC- |
vinylidene anion |
1.330 |
1 |
2 |
C2H3- |
vinyl anion |
1.355 |
1 |
2 |
C2H3 |
vinyl |
1.283 |
1 |
2 |
C2H3+ |
vinyl cation |
1.221 |
2 |
3 |
C2H4+ |
Ethylene cation |
1.414 |
1 |
2 |
C2H5 |
Ethyl radical |
1.490 |
1 |
2 |
C2H6 |
Ethane |
1.525 |
1 |
2 |
C3 |
carbon trimer |
1.284 |
1 |
2 |
|
|
1.284 |
1 |
3 |
HCCO |
ketenyl radical |
1.292 |
1 |
2 |
HCCBr |
bromoacetylene |
1.197 |
1 |
2 |
C2H2O |
Oxirene |
1.263 |
2 |
3 |
CH2CO |
Ketene |
1.306 |
1 |
2 |
CH2CS |
Thioketene |
1.304 |
1 |
2 |
CH3CN- |
acetonitrile anion |
1.425 |
1 |
2 |
CH3CN |
Acetonitrile |
1.456 |
1 |
2 |
CHNCH2 |
2H-Azirine |
1.429 |
2 |
3 |
HCNCH2+ |
2H-Azirine cation |
1.696 |
2 |
3 |
CHNHCH |
1H-Azirine |
1.272 |
2 |
3 |
H2CCNH |
Ethenimine |
1.305 |
1 |
2 |
HCCNH2 |
Ethynamine |
1.198 |
1 |
2 |
CH2COH+ |
ketene, protonated |
1.273 |
1 |
2 |
CH3CCH |
propyne |
1.457 |
1 |
2 |
|
|
1.198 |
2 |
3 |
C3H4 |
cyclopropene |
1.502 |
1 |
2 |
|
|
1.502 |
1 |
3 |
|
|
1.290 |
2 |
3 |
CH3CHO |
Acetaldehyde |
1.501 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.490 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.464 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.458 |
2 |
3 |
C2H4S |
Thiirane |
1.483 |
2 |
3 |
CH2CHSH |
Ethenethiol |
1.328 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
1.493 |
1 |
2 |
CH2CH2Cl |
2-chloroethyl radical |
1.473 |
1 |
2 |
CHClCH3 |
1-chloroethyl radical |
1.485 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.486 |
1 |
2 |
CH3CHOH+ |
acetaldehyde, protonated |
1.452 |
1 |
2 |
CH2CHCH3 |
Propene |
1.498 |
1 |
2 |
|
|
1.328 |
2 |
3 |
C2H6N+ |
aziridine, protonated |
1.474 |
2 |
3 |
CH3CH2SH |
ethanethiol |
1.522 |
1 |
2 |
CH3CHCH3+ |
Isopropyl cation |
1.437 |
1 |
3 |
|
|
1.437 |
1 |
4 |
C3H7 |
n-Propyl radical |
1.491 |
1 |
2 |
|
|
1.527 |
2 |
3 |
C3H7+ |
cyclopropane, protonated |
1.389 |
1 |
2 |
|
|
1.709 |
1 |
3 |
|
|
1.793 |
2 |
3 |
C3H8 |
Propane |
1.525 |
1 |
2 |
|
|
1.525 |
1 |
3 |
CH3CH2NH3+ |
ethylamine, protonated |
1.514 |
2 |
3 |
C4 |
Carbon tetramer |
1.284 |
1 |
2 |
|
|
1.304 |
1 |
3 |
|
|
1.304 |
2 |
4 |
C2N2 |
Cyanogen |
1.381 |
1 |
2 |
C3O |
Tricarbon monoxide |
1.261 |
1 |
2 |
HNCCNH |
Ethenediimine |
1.274 |
1 |
2 |
C3H2O |
Propadienal |
1.317 |
1 |
2 |
|
|
1.287 |
2 |
3 |
CHFCHClz |
(Z)-1-Chloro-2-fluoroethene |
1.321 |
1 |
2 |
CHFCHCl |
(E)-1-chloro-2-fluoroethene |
1.321 |
1 |
2 |
C2H2ClF |
1-chloro-1-fluoroethylene |
1.318 |
1 |
2 |
CHBrCHBr |
Ethene, 1,2-dibromo-, (Z)- |
1.325 |
1 |
2 |
HOCH2CN |
cyanomethanol |
1.472 |
1 |
2 |
NH2CH2CN |
Aminoacetonitrile |
1.473 |
2 |
3 |
NH2CCNH2 |
Diaminoacetylene |
1.198 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.503 |
1 |
2 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
1.513 |
1 |
2 |
CH3CHNOH |
Acetaldoxime |
1.494 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.497 |
1 |
2 |
CH3CSNH2 |
Ethanethioamide |
1.506 |
1 |
3 |
CH2CHCH2F |
Allyl Fluoride |
1.494 |
1 |
2 |
|
|
1.326 |
2 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.514 |
1 |
2 |
C4H6 |
Bicyclo[1.1.0]butane |
1.480 |
1 |
2 |
|
|
1.493 |
1 |
3 |
|
|
1.493 |
1 |
4 |
|
|
1.493 |
2 |
3 |
|
|
1.493 |
2 |
4 |
H2NCHCHNH2 |
diaminoethylene |
1.330 |
1 |
2 |
CH3CH2CHO |
Propanal |
1.520 |
1 |
2 |
|
|
1.503 |
2 |
3 |
C3H5OH |
Cyclopropanol |
1.488 |
1 |
2 |
|
|
1.498 |
1 |
3 |
|
|
1.512 |
2 |
3 |
C3H6O |
Acetone enol |
1.493 |
1 |
2 |
|
|
1.329 |
2 |
3 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.510 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
1.513 |
1 |
4 |
|
|
1.513 |
1 |
5 |
CH2FCH2CH3 |
1-Fluoropropane |
1.512 |
1 |
2 |
|
|
1.524 |
2 |
3 |
CH2CHCH2CH3 |
1-Butene |
1.530 |
1 |
2 |
|
|
1.499 |
2 |
3 |
|
|
1.328 |
3 |
4 |
C4H8 |
cyclobutane |
1.546 |
1 |
3 |
|
|
1.546 |
1 |
4 |
|
|
1.546 |
2 |
3 |
|
|
1.546 |
2 |
4 |
NH2CH2CH2CH3 |
1-Propanamine |
1.524 |
1 |
2 |
|
|
1.526 |
2 |
3 |
CH3CH2CH2CH3 |
Butane |
1.525 |
1 |
2 |
|
|
1.525 |
1 |
3 |
|
|
1.525 |
2 |
4 |
C3H7NH3+ |
n-propylamine, protonated |
1.527 |
1 |
2 |
|
|
1.516 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.268 |
1 |
2 |
|
|
1.268 |
1 |
3 |
CH2ClCCCl |
1,3-dichloropropyne |
1.196 |
1 |
2 |
|
|
1.450 |
2 |
3 |
CHCl2CCH |
3,3-dichloropropyne |
1.196 |
1 |
2 |
|
|
1.447 |
2 |
3 |
C2H2N2O |
Furazan |
1.417 |
4 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.507 |
1 |
2 |
C5H4 |
pentatetraene |
1.273 |
1 |
2 |
|
|
1.273 |
1 |
3 |
|
|
1.307 |
2 |
4 |
|
|
1.307 |
3 |
5 |
C3H4N2 |
1H-Imidazole |
1.364 |
3 |
5 |
C3H4N2 |
4H-Imidazole |
1.497 |
4 |
5 |
C3H4N2 |
2H-Imidazole |
1.452 |
4 |
5 |
CH3COCCH |
3-butyn-2-one |
1.504 |
1 |
2 |
|
|
1.458 |
2 |
4 |
|
|
1.199 |
4 |
5 |
C4H4Se |
selenophene |
1.359 |
2 |
4 |
|
|
1.359 |
3 |
5 |
|
|
1.428 |
4 |
5 |
C4H5N |
Pyrrole |
1.370 |
3 |
5 |
|
|
1.370 |
4 |
6 |
|
|
1.422 |
5 |
6 |
CH3OCH2CN |
Methoxyacetonitrile |
1.475 |
3 |
4 |
C5H6 |
Propellane |
1.509 |
1 |
2 |
|
|
1.509 |
1 |
5 |
|
|
1.509 |
2 |
3 |
|
|
1.564 |
2 |
5 |
|
|
2.235 |
3 |
4 |
|
|
1.509 |
3 |
5 |
|
|
1.509 |
4 |
5 |
C4H6N+ |
pyrrole, protonated |
1.331 |
2 |
4 |
|
|
1.331 |
3 |
5 |
|
|
1.468 |
4 |
5 |
C4H6N+ |
pyrrole, beta-protonated |
1.478 |
2 |
4 |
|
|
1.334 |
3 |
5 |
|
|
1.495 |
4 |
5 |
C4H6N+ |
pyrrole, alpha-protonated |
1.487 |
2 |
4 |
|
|
1.441 |
3 |
5 |
|
|
1.347 |
4 |
5 |
HCOOC2H5 |
Ethyl formate |
1.511 |
1 |
2 |
CH2CHSCHCH2 |
Divinyl sulfide |
1.328 |
2 |
4 |
|
|
1.330 |
3 |
5 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
1.515 |
1 |
4 |
|
|
1.515 |
1 |
5 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
1.489 |
1 |
2 |
|
|
1.328 |
2 |
3 |
|
|
1.496 |
3 |
4 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.548 |
1 |
2 |
|
|
1.548 |
1 |
3 |
|
|
1.548 |
1 |
4 |
|
|
1.548 |
2 |
5 |
|
|
1.548 |
3 |
5 |
|
|
1.548 |
4 |
5 |
C4H10O |
Methyl propyl ether |
1.514 |
3 |
4 |
|
|
1.524 |
4 |
5 |
C(CH3)3SH |
2-Propanethiol, 2-methyl- |
1.526 |
1 |
3 |
|
|
1.524 |
1 |
4 |
|
|
1.524 |
1 |
5 |
C4H9SH |
1-Butanethiol |
1.522 |
2 |
3 |
|
|
1.525 |
3 |
4 |
|
|
1.524 |
4 |
5 |
NH(C2H5)2 |
diethylamine |
1.519 |
2 |
4 |
|
|
1.519 |
3 |
5 |
C4F2 |
difluorobutadiyne |
1.374 |
1 |
2 |
|
|
1.191 |
1 |
3 |
|
|
1.191 |
2 |
4 |
CF2CCl2 |
difluorodichloroethylene |
1.322 |
1 |
2 |
ClCOClCO |
Oxalyl chloride |
1.540 |
1 |
2 |
CFClCFCl |
cis-1,2-dichloro-1,2-difluoroethylene |
1.326 |
1 |
2 |
CFClCClF |
trans-1,2-dichloro-1,2-difluoroethylene |
1.324 |
1 |
2 |
C2H2O4 |
Oxalic Acid |
1.529 |
1 |
2 |
C3H2O3 |
vinylene carbonate |
1.324 |
5 |
6 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
1.522 |
1 |
2 |
CHFClCHFCl |
1,2-dichloro-1,2-difluoroethane RR |
1.521 |
1 |
2 |
CHFClCHClF |
ethane, 1,2-dichloro-1,2-difluoro- |
1.518 |
1 |
2 |
C4H3ClO |
Furan, 2-chloro |
1.351 |
1 |
2 |
|
|
1.435 |
2 |
3 |
|
|
1.351 |
3 |
4 |
C2H4N2S2 |
Ethanedithioamide |
1.525 |
1 |
2 |
C6H6 |
Prismane |
1.516 |
1 |
2 |
|
|
1.516 |
1 |
3 |
|
|
1.552 |
1 |
4 |
|
|
1.516 |
2 |
3 |
|
|
1.552 |
2 |
6 |
|
|
1.552 |
3 |
5 |
|
|
1.516 |
4 |
5 |
|
|
1.516 |
4 |
6 |
|
|
1.516 |
5 |
6 |
C6H6 |
Benzvalene |
1.447 |
1 |
2 |
|
|
1.517 |
1 |
3 |
|
|
1.517 |
1 |
4 |
|
|
1.517 |
2 |
3 |
|
|
1.517 |
2 |
4 |
|
|
1.507 |
3 |
5 |
|
|
1.507 |
4 |
6 |
|
|
1.333 |
5 |
6 |
C6H6 |
Hexa-1,5-diene-3-yne |
1.203 |
1 |
2 |
|
|
1.423 |
1 |
3 |
|
|
1.423 |
2 |
4 |
|
|
1.334 |
3 |
5 |
|
|
1.334 |
4 |
6 |
C6H6 |
Dewar Benzene |
1.564 |
1 |
2 |
|
|
1.086 |
1 |
3 |
|
|
1.524 |
1 |
5 |
|
|
1.524 |
1 |
6 |
|
|
1.086 |
2 |
4 |
C6H6 |
1,2,4,5-Hexatetraene |
1.467 |
1 |
2 |
|
|
1.307 |
1 |
3 |
|
|
1.307 |
2 |
4 |
|
|
1.301 |
3 |
5 |
|
|
1.301 |
4 |
6 |
C4H6O2 |
γ–Butyrolactone |
1.517 |
1 |
2 |
|
|
1.523 |
2 |
3 |
|
|
1.528 |
3 |
4 |
C5H6O |
Pentadienal |
1.468 |
1 |
3 |
|
|
1.337 |
3 |
4 |
|
|
1.453 |
4 |
5 |
|
|
1.334 |
5 |
6 |
C6H7+ |
benzene, protonated |
1.466 |
1 |
2 |
|
|
1.466 |
1 |
3 |
|
|
1.363 |
2 |
4 |
|
|
1.363 |
3 |
5 |
|
|
1.406 |
4 |
6 |
|
|
1.406 |
5 |
6 |
C4H8O2 |
Butanoic acid |
1.500 |
1 |
2 |
|
|
1.532 |
2 |
3 |
|
|
1.523 |
3 |
4 |
C6H10 |
3-Hexyne |
1.199 |
1 |
2 |
|
|
1.461 |
1 |
3 |
|
|
1.461 |
2 |
4 |
|
|
1.530 |
3 |
5 |
|
|
1.530 |
4 |
6 |
C5H10O |
3-Pentanone |
1.514 |
2 |
3 |
|
|
1.514 |
2 |
4 |
|
|
1.520 |
3 |
5 |
|
|
1.520 |
4 |
6 |
CF3COF |
trifluoroacetyl fluoride |
1.537 |
1 |
2 |
CF3COO- |
trifluoro acetate anion |
1.559 |
1 |
2 |
CH(CN)3 |
tricyanomethane |
1.468 |
1 |
3 |
|
|
1.468 |
1 |
4 |
|
|
1.468 |
1 |
5 |
CF3CHF2 |
pentafluoroethane |
1.519 |
1 |
2 |
C7H7+ |
cycloheptatrienyl cation |
1.391 |
1 |
2 |
|
|
1.391 |
1 |
7 |
|
|
1.391 |
2 |
3 |
|
|
1.391 |
3 |
4 |
|
|
1.391 |
4 |
5 |
|
|
1.391 |
5 |
6 |
|
|
1.391 |
6 |
7 |
C6H4Cl2 |
1,4-dichlorobenzene |
1.386 |
1 |
3 |
|
|
1.386 |
1 |
4 |
|
|
1.386 |
2 |
5 |
|
|
1.386 |
2 |
6 |
|
|
1.387 |
3 |
6 |
|
|
1.387 |
4 |
5 |
C6H5NO |
nitrosobenzene |
1.392 |
1 |
2 |
|
|
1.386 |
1 |
6 |
|
|
1.383 |
2 |
3 |
|
|
1.395 |
3 |
4 |
|
|
1.388 |
4 |
5 |
|
|
1.389 |
5 |
6 |
C3F6 |
hexafluoropropene |
1.320 |
1 |
2 |
|
|
1.490 |
2 |
3 |
C10H8 |
naphthalene |
1.366 |
1 |
2 |
|
|
1.417 |
1 |
9 |
|
|
1.414 |
2 |
3 |
|
|
1.366 |
3 |
4 |
|
|
1.417 |
4 |
10 |
|
|
1.366 |
5 |
6 |
|
|
1.417 |
5 |
10 |
|
|
1.414 |
6 |
7 |
|
|
1.366 |
7 |
8 |
|
|
1.417 |
8 |
9 |
|
|
1.414 |
9 |
10 |