Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2 |
Carbon diatomic |
1.251 |
1 |
2 |
C2+ |
carbon diatomic cation |
1.412 |
1 |
2 |
C2H- |
Ethynyl anion |
1.255 |
1 |
2 |
C2H |
Ethynyl radical |
1.212 |
1 |
2 |
C2H+ |
Ethynyl cation |
1.260 |
1 |
2 |
C2H2 |
Acetylene |
1.210 |
1 |
2 |
C2H2+ |
acetylene cation |
1.255 |
1 |
2 |
CCH2 |
vinylidene |
1.307 |
1 |
2 |
C2H3- |
vinyl anion |
1.366 |
1 |
2 |
C2H3 |
vinyl |
1.315 |
1 |
2 |
C2H3+ |
vinyl cation |
1.230 |
2 |
3 |
C2H4- |
Ethylene anion |
1.340 |
1 |
2 |
C2H4 |
Ethylene |
1.338 |
1 |
2 |
C2H4+ |
Ethylene cation |
1.406 |
1 |
2 |
C2H5- |
Ethyl anion |
1.539 |
1 |
2 |
C2H5+ |
Ethyl cation |
1.385 |
2 |
3 |
C2H6 |
Ethane |
1.529 |
1 |
2 |
C2H6+ |
ethane cation |
1.435 |
1 |
2 |
C3 |
carbon trimer |
1.302 |
1 |
2 |
|
|
1.302 |
1 |
3 |
SiC2 |
Silicon dicarbide |
1.280 |
2 |
3 |
CCO |
Dicarbon monoxide |
1.372 |
1 |
2 |
HCCN |
cyanomethylene |
1.329 |
1 |
2 |
HCCO |
ketenyl radical |
1.309 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.203 |
1 |
2 |
HCCCl |
Chloroacetylene |
1.210 |
1 |
2 |
HCCBr |
bromoacetylene |
1.211 |
1 |
2 |
C2H2O |
Oxirene |
1.275 |
2 |
3 |
CH2CO |
Ketene |
1.319 |
1 |
2 |
CH2CS |
Thioketene |
1.317 |
1 |
2 |
C3H3- |
Propargyl anion |
1.361 |
1 |
2 |
|
|
1.288 |
2 |
3 |
C3H3+ |
Propargyl cation |
1.353 |
1 |
2 |
|
|
1.235 |
2 |
3 |
C3H3 |
cyclopropenyl radical |
1.468 |
1 |
3 |
|
|
1.468 |
1 |
4 |
|
|
1.320 |
3 |
4 |
CH3CN- |
acetonitrile anion |
1.469 |
1 |
2 |
CH3CN |
Acetonitrile |
1.466 |
1 |
2 |
CH3CN+ |
Acetonitrile cation |
1.413 |
1 |
2 |
CHNCH2 |
2H-Azirine |
1.444 |
2 |
3 |
HCNCH2+ |
2H-Azirine cation |
1.705 |
2 |
3 |
CHNHCH |
1H-Azirine |
1.284 |
2 |
3 |
HCCNH2 |
Ethynamine |
1.212 |
1 |
2 |
CH2COH+ |
ketene, protonated |
1.285 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.329 |
1 |
2 |
CH3CCH |
propyne |
1.466 |
1 |
2 |
|
|
1.212 |
2 |
3 |
CH2CCH2 |
allene |
1.314 |
1 |
2 |
|
|
1.314 |
1 |
3 |
C3H4 |
cyclopropene |
1.515 |
1 |
2 |
|
|
1.515 |
1 |
3 |
|
|
1.301 |
2 |
3 |
CH2CHNH |
vinylazine |
1.405 |
1 |
2 |
CH3CHO |
Acetaldehyde |
1.505 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.518 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.468 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.465 |
2 |
3 |
C2H4S |
Thiirane |
1.486 |
2 |
3 |
C3H5 |
Allyl radical |
1.388 |
1 |
3 |
|
|
1.388 |
1 |
4 |
C3H5+ |
Allyl cation |
1.384 |
1 |
3 |
|
|
1.384 |
1 |
4 |
CH3CHCH |
1-propenyl radical |
1.317 |
1 |
2 |
|
|
1.508 |
1 |
3 |
CH3CHNH |
ethanimine |
1.505 |
1 |
2 |
CH3CH2O |
Ethoxy radical |
1.522 |
1 |
2 |
CH3CHOH+ |
acetaldehyde, protonated |
1.456 |
1 |
2 |
C2H5Br |
Ethyl bromide |
1.517 |
1 |
2 |
C3H6 |
Cyclopropane |
1.511 |
1 |
2 |
|
|
1.511 |
1 |
3 |
|
|
1.511 |
2 |
3 |
CH2CHCH3 |
Propene |
1.502 |
1 |
2 |
|
|
1.339 |
2 |
3 |
CH3CH2SH |
ethanethiol |
1.525 |
1 |
2 |
CH3CHCH3+ |
Isopropyl cation |
1.441 |
1 |
3 |
|
|
1.441 |
1 |
4 |
CH3CH2NH3+ |
ethylamine, protonated |
1.517 |
2 |
3 |
C4 |
Carbon tetramer |
1.296 |
1 |
2 |
|
|
1.317 |
1 |
3 |
|
|
1.317 |
2 |
4 |
C2N2 |
Cyanogen |
1.390 |
1 |
2 |
C3O |
Tricarbon monoxide |
1.280 |
1 |
2 |
C4H2 |
Diacetylene |
1.379 |
1 |
2 |
|
|
1.215 |
1 |
3 |
|
|
1.215 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.317 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.521 |
1 |
2 |
C3H2O |
Propadienal |
1.337 |
1 |
2 |
|
|
1.315 |
2 |
3 |
CHFCHClz |
(Z)-1-Chloro-2-fluoroethene |
1.332 |
1 |
2 |
C2H2ClF |
1-chloro-1-fluoroethylene |
1.329 |
1 |
2 |
C3H3N+ |
acrylonitrile cation |
1.392 |
1 |
3 |
|
|
1.406 |
3 |
5 |
HOCH2CN |
cyanomethanol |
1.481 |
1 |
2 |
C4H4 |
cyclobutadiene |
1.572 |
1 |
2 |
|
|
1.348 |
1 |
3 |
|
|
1.348 |
2 |
4 |
|
|
1.572 |
3 |
4 |
NH2CH2CN |
Aminoacetonitrile |
1.483 |
2 |
3 |
NH2CCNH2 |
Diaminoacetylene |
1.212 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.477 |
1 |
2 |
|
|
1.342 |
2 |
3 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
1.504 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.505 |
1 |
2 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
1.515 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.510 |
1 |
2 |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.513 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.534 |
1 |
2 |
|
|
1.470 |
2 |
3 |
CH3CHNOH |
Acetaldoxime |
1.499 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.510 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.498 |
1 |
2 |
|
|
1.337 |
2 |
3 |
C4H6 |
Bicyclo[1.1.0]butane |
1.501 |
1 |
2 |
|
|
1.501 |
1 |
3 |
|
|
1.501 |
1 |
4 |
|
|
1.501 |
2 |
3 |
|
|
1.501 |
2 |
4 |
H2NCHCHNH2 |
diaminoethylene |
1.341 |
1 |
2 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.511 |
1 |
2 |
C4H8 |
cyclobutane |
1.553 |
1 |
3 |
|
|
1.553 |
1 |
4 |
|
|
1.553 |
2 |
3 |
|
|
1.553 |
2 |
4 |
C3O2 |
Carbon suboxide |
1.279 |
1 |
2 |
|
|
1.279 |
1 |
3 |
CH2ClCCCl |
1,3-dichloropropyne |
1.211 |
1 |
2 |
|
|
1.457 |
2 |
3 |
C3H3N2- |
imidizolyl anion |
1.392 |
4 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.514 |
1 |
2 |
C5H4 |
pentatetraene |
1.284 |
1 |
2 |
|
|
1.284 |
1 |
3 |
|
|
1.322 |
2 |
4 |
|
|
1.322 |
3 |
5 |
C3H4N2 |
1H-Imidazole |
1.373 |
3 |
5 |
C4H4N- |
pyrrolide anion |
1.405 |
2 |
4 |
|
|
1.405 |
3 |
5 |
|
|
1.423 |
4 |
5 |
C4H4N |
pyrrolide radical |
1.461 |
2 |
4 |
|
|
1.461 |
3 |
5 |
|
|
1.365 |
4 |
5 |
CH3COCCH |
3-butyn-2-one |
1.509 |
1 |
2 |
|
|
1.466 |
2 |
4 |
|
|
1.213 |
4 |
5 |
C4H5N |
Pyrrole |
1.380 |
3 |
5 |
|
|
1.380 |
4 |
6 |
|
|
1.429 |
5 |
6 |
C4H6N+ |
pyrrole, protonated |
1.341 |
2 |
4 |
|
|
1.341 |
3 |
5 |
|
|
1.471 |
4 |
5 |
CH2FCH2CH2F |
1,3-difluoropropane |
1.516 |
1 |
2 |
|
|
1.516 |
1 |
3 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
1.501 |
1 |
2 |
|
|
1.337 |
2 |
3 |
|
|
1.502 |
3 |
4 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.558 |
1 |
2 |
|
|
1.558 |
1 |
3 |
|
|
1.558 |
1 |
4 |
|
|
1.558 |
2 |
5 |
|
|
1.558 |
3 |
5 |
|
|
1.558 |
4 |
5 |
C4F2 |
difluorobutadiyne |
1.381 |
1 |
2 |
|
|
1.206 |
1 |
3 |
|
|
1.206 |
2 |
4 |
CF2CCl2 |
difluorodichloroethylene |
1.334 |
1 |
2 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.332 |
1 |
2 |
CFClCFCl |
cis-1,2-dichloro-1,2-difluoroethylene |
1.337 |
1 |
2 |
CFClCClF |
trans-1,2-dichloro-1,2-difluoroethylene |
1.336 |
1 |
2 |
C6H2 |
hexatriyne |
1.222 |
1 |
2 |
|
|
1.373 |
1 |
3 |
|
|
1.373 |
2 |
4 |
|
|
1.217 |
3 |
5 |
|
|
1.217 |
4 |
6 |
C4H2N2 |
Fumaronitrile |
1.347 |
1 |
2 |
|
|
1.434 |
1 |
3 |
|
|
1.434 |
2 |
4 |
C2H4CO3 |
Ethylene carbonate |
1.549 |
5 |
6 |
C6H6 |
Benzene |
1.398 |
1 |
2 |
|
|
1.398 |
1 |
6 |
|
|
1.398 |
2 |
3 |
|
|
1.398 |
3 |
4 |
|
|
1.398 |
4 |
5 |
|
|
1.398 |
5 |
6 |
C6H6 |
Trimethylenecycopropane |
1.450 |
1 |
2 |
|
|
1.450 |
1 |
3 |
|
|
1.339 |
1 |
4 |
|
|
1.450 |
2 |
3 |
|
|
1.339 |
2 |
5 |
|
|
1.339 |
3 |
6 |
C7H7+ |
cycloheptatrienyl cation |
1.399 |
1 |
2 |
|
|
1.399 |
1 |
7 |
|
|
1.399 |
2 |
3 |
|
|
1.399 |
3 |
4 |
|
|
1.399 |
4 |
5 |
|
|
1.399 |
5 |
6 |
|
|
1.399 |
6 |
7 |