Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2 |
Carbon diatomic |
1.258 |
1 |
2 |
C2H- |
Ethynyl anion |
1.259 |
1 |
2 |
C2H2 |
Acetylene |
1.215 |
1 |
2 |
C2H2+ |
acetylene cation |
1.261 |
1 |
2 |
CCH2 |
vinylidene |
1.315 |
1 |
2 |
C2H3 |
vinyl |
1.322 |
1 |
2 |
C2H3+ |
vinyl cation |
1.236 |
2 |
3 |
C2H4 |
Ethylene |
1.344 |
1 |
2 |
C2H4+ |
Ethylene cation |
1.416 |
1 |
2 |
C2H6 |
Ethane |
1.535 |
1 |
2 |
C3 |
carbon trimer |
1.308 |
1 |
2 |
|
|
1.308 |
1 |
3 |
SiC2 |
Silicon dicarbide |
1.285 |
2 |
3 |
HCCO |
ketenyl radical |
1.314 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.207 |
1 |
2 |
HCCBr |
bromoacetylene |
1.216 |
1 |
2 |
C2H2O |
Oxirene |
1.281 |
2 |
3 |
CH2CO |
Ketene |
1.324 |
1 |
2 |
HCCOH |
ethynol |
1.212 |
1 |
2 |
CH2CS |
Thioketene |
1.323 |
1 |
2 |
CH3CN- |
acetonitrile anion |
1.596 |
1 |
2 |
CH3CN |
Acetonitrile |
1.472 |
1 |
2 |
CHNCH2 |
2H-Azirine |
1.449 |
2 |
3 |
HCNCH2+ |
2H-Azirine cation |
1.706 |
2 |
3 |
CHNHCH |
1H-Azirine |
1.290 |
2 |
3 |
HCCNH2 |
Ethynamine |
1.216 |
1 |
2 |
CH2COH+ |
ketene, protonated |
1.292 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.335 |
1 |
2 |
C2H3Br |
vinyl bromide |
1.340 |
1 |
2 |
CH3CCH |
propyne |
1.472 |
1 |
2 |
|
|
1.216 |
2 |
3 |
CH2CCH2 |
allene |
1.319 |
1 |
2 |
|
|
1.319 |
1 |
3 |
C3H4 |
cyclopropene |
1.520 |
1 |
2 |
|
|
1.520 |
1 |
3 |
|
|
1.308 |
2 |
3 |
CH3CHO |
Acetaldehyde |
1.515 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.529 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.475 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.470 |
2 |
3 |
C2H4S |
Thiirane |
1.492 |
2 |
3 |
CH2CH2Cl |
2-chloroethyl radical |
1.480 |
1 |
2 |
C3H5 |
Allyl radical |
1.394 |
1 |
3 |
|
|
1.394 |
1 |
4 |
C2H5F |
fluoroethane |
1.519 |
1 |
2 |
C2H5Br |
Ethyl bromide |
1.524 |
1 |
2 |
C3H6 |
Cyclopropane |
1.516 |
1 |
2 |
|
|
1.516 |
1 |
3 |
|
|
1.516 |
2 |
3 |
CH2CHCH3 |
Propene |
1.509 |
1 |
2 |
|
|
1.345 |
2 |
3 |
CH3CH2SH |
ethanethiol |
1.530 |
1 |
2 |
CH3CHCH3 |
Isopropyl radical |
1.501 |
1 |
2 |
|
|
1.501 |
1 |
3 |
CH3CHCH3+ |
Isopropyl cation |
1.449 |
1 |
3 |
|
|
1.449 |
1 |
4 |
C3H7 |
n-Propyl radical |
1.501 |
1 |
2 |
|
|
1.538 |
2 |
3 |
C4 |
Carbon tetramer |
1.300 |
1 |
2 |
|
|
1.324 |
1 |
3 |
|
|
1.324 |
2 |
4 |
C2F2 |
difluoroacetylene |
1.197 |
1 |
2 |
HNCCNH |
Ethenediimine |
1.331 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.529 |
1 |
2 |
C3H2O |
Propadienal |
1.345 |
1 |
2 |
|
|
1.325 |
2 |
3 |
C2H2F2 |
Ethene, 1,2-difluoro-, (Z)- |
1.337 |
1 |
2 |
C2H2F2 |
Ethene, 1,2-difluoro-, (E)- |
1.336 |
1 |
2 |
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 |
1.334 |
1 |
2 |
HOCH2CN |
cyanomethanol |
1.488 |
1 |
2 |
NH2CH2CN |
Aminoacetonitrile |
1.490 |
2 |
3 |
NH2CCNH2 |
Diaminoacetylene |
1.216 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.486 |
1 |
2 |
|
|
1.348 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.518 |
1 |
2 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
1.509 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.511 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.519 |
1 |
2 |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.519 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.540 |
1 |
2 |
|
|
1.476 |
2 |
3 |
CH3C(OH)=NH |
Ethaninidic acid |
1.510 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.516 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.505 |
1 |
2 |
|
|
1.342 |
2 |
3 |
C4H6 |
Bicyclo[1.1.0]butane |
1.511 |
1 |
2 |
|
|
1.506 |
1 |
3 |
|
|
1.506 |
1 |
4 |
|
|
1.506 |
2 |
3 |
|
|
1.506 |
2 |
4 |
H2NCHCHNH2 |
diaminoethylene |
1.348 |
1 |
2 |
CH3CH2CHO |
Propanal |
1.530 |
1 |
2 |
|
|
1.518 |
2 |
3 |
C3H6O |
Acetone enol |
1.503 |
1 |
2 |
|
|
1.347 |
2 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
1.522 |
1 |
4 |
|
|
1.522 |
1 |
5 |
CH2FCH2CH3 |
1-Fluoropropane |
1.521 |
1 |
2 |
|
|
1.534 |
2 |
3 |
CH2CHCH2CH3 |
1-Butene |
1.539 |
1 |
2 |
|
|
1.510 |
2 |
3 |
|
|
1.345 |
3 |
4 |
C3H7OH |
1-Propanol |
1.534 |
1 |
2 |
|
|
1.525 |
2 |
3 |
NH2CH2CH2CH3 |
1-Propanamine |
1.535 |
1 |
2 |
|
|
1.537 |
2 |
3 |
CH3CH2CH2CH3 |
Butane |
1.535 |
1 |
2 |
|
|
1.535 |
1 |
3 |
|
|
1.535 |
2 |
4 |
C3O2 |
Carbon suboxide |
1.282 |
1 |
2 |
|
|
1.282 |
1 |
3 |
C2HF3 |
Trifluoroethylene |
1.334 |
1 |
2 |
CHCl2CHO |
dichloroacetaldehyde |
1.539 |
1 |
2 |
CH2ClCCCl |
1,3-dichloropropyne |
1.214 |
1 |
2 |
|
|
1.462 |
2 |
3 |
CHCl2CCH |
3,3-dichloropropyne |
1.214 |
1 |
2 |
|
|
1.459 |
2 |
3 |
C2H2N2O |
Furazan |
1.430 |
4 |
5 |
C3H3NS |
Thiazole |
1.373 |
3 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.516 |
1 |
2 |
C5H4 |
pentatetraene |
1.288 |
1 |
2 |
|
|
1.288 |
1 |
3 |
|
|
1.328 |
2 |
4 |
|
|
1.328 |
3 |
5 |
C3H4N2 |
2H-Imidazole |
1.464 |
4 |
5 |
CH3COCCH |
3-butyn-2-one |
1.518 |
1 |
2 |
|
|
1.474 |
2 |
4 |
|
|
1.218 |
4 |
5 |
C4H4Se |
selenophene |
1.372 |
2 |
4 |
|
|
1.372 |
3 |
5 |
|
|
1.442 |
4 |
5 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
1.348 |
1 |
2 |
|
|
1.472 |
2 |
3 |
|
|
1.348 |
3 |
4 |
C5H6 |
Propellane |
1.528 |
1 |
2 |
|
|
1.528 |
1 |
5 |
|
|
1.528 |
2 |
3 |
|
|
1.607 |
2 |
5 |
|
|
2.250 |
3 |
4 |
|
|
1.528 |
3 |
5 |
|
|
1.528 |
4 |
5 |
CH2CHSCHCH2 |
Divinyl sulfide |
1.345 |
2 |
4 |
|
|
1.347 |
3 |
5 |
CH2FCH2CH2F |
1,3-difluoropropane |
1.521 |
1 |
2 |
|
|
1.521 |
1 |
3 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.562 |
1 |
2 |
|
|
1.562 |
1 |
3 |
|
|
1.562 |
1 |
4 |
|
|
1.562 |
2 |
5 |
|
|
1.562 |
3 |
5 |
|
|
1.562 |
4 |
5 |
C4H10O |
Methyl propyl ether |
1.524 |
3 |
4 |
|
|
1.534 |
4 |
5 |
C(CH3)3SH |
2-Propanethiol, 2-methyl- |
1.536 |
1 |
3 |
|
|
1.535 |
1 |
4 |
|
|
1.535 |
1 |
5 |
C4H9SH |
1-Butanethiol |
1.532 |
2 |
3 |
|
|
1.535 |
3 |
4 |
|
|
1.535 |
4 |
5 |
C4F2 |
difluorobutadiyne |
1.385 |
1 |
2 |
|
|
1.211 |
1 |
3 |
|
|
1.211 |
2 |
4 |
ClCOClCO |
Oxalyl chloride |
1.559 |
1 |
2 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.336 |
1 |
2 |
C2Br4 |
tetrabromoethene |
1.356 |
1 |
2 |
C6H2 |
hexatriyne |
1.227 |
1 |
2 |
|
|
1.378 |
1 |
3 |
|
|
1.378 |
2 |
4 |
|
|
1.222 |
3 |
5 |
|
|
1.222 |
4 |
6 |
C3H2O3 |
vinylene carbonate |
1.340 |
5 |
6 |
CH2ClCCl3 |
1,1,1,2-tetrachloroethane |
1.533 |
1 |
2 |
C6H6 |
Prismane |
1.533 |
1 |
2 |
|
|
1.533 |
1 |
3 |
|
|
1.565 |
1 |
4 |
|
|
1.533 |
2 |
3 |
|
|
1.565 |
2 |
6 |
|
|
1.565 |
3 |
5 |
|
|
1.533 |
4 |
5 |
|
|
1.533 |
4 |
6 |
|
|
1.533 |
5 |
6 |
C6H6 |
Benzvalene |
1.467 |
1 |
2 |
|
|
1.532 |
1 |
3 |
|
|
1.532 |
1 |
4 |
|
|
1.532 |
2 |
3 |
|
|
1.532 |
2 |
4 |
|
|
1.518 |
3 |
5 |
|
|
1.518 |
4 |
6 |
|
|
1.351 |
5 |
6 |
C6H6 |
1,2,4,5-Hexatetraene |
1.477 |
1 |
2 |
|
|
1.326 |
1 |
3 |
|
|
1.326 |
2 |
4 |
|
|
1.319 |
3 |
5 |
|
|
1.319 |
4 |
6 |
C5H6O |
Pentadienal |
1.480 |
1 |
3 |
|
|
1.356 |
3 |
4 |
|
|
1.464 |
4 |
5 |
|
|
1.352 |
5 |
6 |
C6H7+ |
benzene, protonated |
1.479 |
1 |
2 |
|
|
1.479 |
1 |
3 |
|
|
1.380 |
2 |
4 |
|
|
1.380 |
3 |
5 |
|
|
1.420 |
4 |
6 |
|
|
1.420 |
5 |
6 |
C5H10O |
3-Pentanone |
1.529 |
2 |
3 |
|
|
1.529 |
2 |
4 |
|
|
1.530 |
3 |
5 |
|
|
1.530 |
4 |
6 |
CH(CN)3 |
tricyanomethane |
1.483 |
1 |
3 |
|
|
1.483 |
1 |
4 |
|
|
1.483 |
1 |
5 |
HN=C=C(CN)2 |
Dicyanoketenimine |
1.345 |
1 |
2 |
|
|
1.440 |
1 |
4 |
|
|
1.440 |
1 |
5 |
CF3CHF2 |
pentafluoroethane |
1.532 |
1 |
2 |
C7H7+ |
cycloheptatrienyl cation |
1.406 |
1 |
2 |
|
|
1.406 |
1 |
7 |
|
|
1.406 |
2 |
3 |
|
|
1.406 |
3 |
4 |
|
|
1.406 |
4 |
5 |
|
|
1.406 |
5 |
6 |
|
|
1.406 |
6 |
7 |
C2Cl6 |
hexachloroethane |
1.583 |
1 |
2 |
C6H4Cl2 |
1,4-dichlorobenzene |
1.401 |
1 |
3 |
|
|
1.401 |
1 |
4 |
|
|
1.401 |
2 |
5 |
|
|
1.401 |
2 |
6 |
|
|
1.402 |
3 |
6 |
|
|
1.402 |
4 |
5 |
C6H5NO |
nitrosobenzene |
1.406 |
1 |
2 |
|
|
1.401 |
1 |
6 |
|
|
1.399 |
2 |
3 |
|
|
1.409 |
3 |
4 |
|
|
1.404 |
4 |
5 |
|
|
1.403 |
5 |
6 |
C6H5CHO |
benzaldehyde |
1.409 |
1 |
2 |
|
|
1.405 |
1 |
6 |
|
|
1.493 |
1 |
7 |
|
|
1.399 |
2 |
3 |
|
|
1.408 |
3 |
4 |
|
|
1.404 |
4 |
5 |
|
|
1.403 |
5 |
6 |
C3F6 |
hexafluoropropene |
1.338 |
1 |
2 |
|
|
1.502 |
2 |
3 |