Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2 |
Carbon diatomic |
1.244 |
1 |
2 |
C2+ |
carbon diatomic cation |
1.402 |
1 |
2 |
C2H- |
Ethynyl anion |
1.249 |
1 |
2 |
C2H |
Ethynyl radical |
1.207 |
1 |
2 |
C2H2 |
Acetylene |
1.206 |
1 |
2 |
C2H2+ |
acetylene cation |
1.250 |
1 |
2 |
C2H3- |
vinyl anion |
1.360 |
1 |
2 |
C2H3 |
vinyl |
1.310 |
1 |
2 |
C2H3+ |
vinyl cation |
1.225 |
2 |
3 |
C2H4- |
Ethylene anion |
1.335 |
1 |
2 |
C2H4 |
Ethylene |
1.333 |
1 |
2 |
C2H4+ |
Ethylene cation |
1.398 |
1 |
2 |
C2H5- |
Ethyl anion |
1.532 |
1 |
2 |
C2H6 |
Ethane |
1.524 |
1 |
2 |
C2H6+ |
ethane cation |
1.430 |
1 |
2 |
C3 |
carbon trimer |
1.293 |
1 |
2 |
|
|
1.293 |
1 |
3 |
SiC2 |
Silicon dicarbide |
1.273 |
2 |
3 |
CCO |
Dicarbon monoxide |
1.362 |
1 |
2 |
HCCN |
cyanomethylene |
1.318 |
1 |
2 |
HCCO |
ketenyl radical |
1.300 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.199 |
1 |
2 |
HCCCl |
Chloroacetylene |
1.206 |
1 |
2 |
HCCBr |
bromoacetylene |
1.206 |
1 |
2 |
C2H2O |
Oxirene |
1.271 |
2 |
3 |
CH2CO |
Ketene |
1.313 |
1 |
2 |
CH2CS |
Thioketene |
1.310 |
1 |
2 |
C3H3 |
cyclopropenyl radical |
1.461 |
1 |
3 |
|
|
1.461 |
1 |
4 |
|
|
1.315 |
3 |
4 |
CH3CN- |
acetonitrile anion |
1.460 |
1 |
2 |
CH3CN |
Acetonitrile |
1.457 |
1 |
2 |
CHNCH2 |
2H-Azirine |
1.437 |
2 |
3 |
HCNCH2+ |
2H-Azirine cation |
1.693 |
2 |
3 |
CHNHCH |
1H-Azirine |
1.279 |
2 |
3 |
HCCNH2 |
Ethynamine |
1.207 |
1 |
2 |
CH2COH+ |
ketene, protonated |
1.279 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.323 |
1 |
2 |
CH3CCH |
propyne |
1.458 |
1 |
2 |
|
|
1.207 |
2 |
3 |
CH2CCH2 |
allene |
1.308 |
1 |
2 |
|
|
1.308 |
1 |
3 |
C3H4 |
cyclopropene |
1.508 |
1 |
2 |
|
|
1.508 |
1 |
3 |
|
|
1.296 |
2 |
3 |
CH3CHN |
methylmethaniminyl radical |
1.507 |
1 |
2 |
CH2CHNH |
vinylazine |
1.398 |
1 |
2 |
CH3CHO |
Acetaldehyde |
1.498 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.463 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.460 |
2 |
3 |
C2H4S |
Thiirane |
1.481 |
2 |
3 |
CH2CH2Cl |
2-chloroethyl radical |
1.465 |
1 |
2 |
C3H5 |
Allyl radical |
1.382 |
1 |
3 |
|
|
1.382 |
1 |
4 |
C3H5+ |
Allyl cation |
1.378 |
1 |
3 |
|
|
1.378 |
1 |
4 |
CH3CHCH |
1-propenyl radical |
1.311 |
1 |
2 |
|
|
1.501 |
1 |
3 |
CH3CHNH |
ethanimine |
1.498 |
1 |
2 |
CH3CHOH+ |
acetaldehyde, protonated |
1.450 |
1 |
2 |
C2H5Br |
Ethyl bromide |
1.509 |
1 |
2 |
C3H6 |
Cyclopropane |
1.505 |
1 |
2 |
|
|
1.505 |
1 |
3 |
|
|
1.505 |
2 |
3 |
CH2CHCH3 |
Propene |
1.495 |
1 |
2 |
|
|
1.333 |
2 |
3 |
CH3CH2SH |
ethanethiol |
1.518 |
1 |
2 |
C3H8 |
Propane |
1.523 |
1 |
2 |
|
|
1.523 |
1 |
3 |
C4 |
Carbon tetramer |
1.288 |
1 |
2 |
|
|
1.308 |
1 |
3 |
|
|
1.308 |
2 |
4 |
C2N2 |
Cyanogen |
1.381 |
1 |
2 |
C3O |
Tricarbon monoxide |
1.272 |
1 |
2 |
C4H2 |
Diacetylene |
1.371 |
1 |
2 |
|
|
1.211 |
1 |
3 |
|
|
1.211 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.303 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.513 |
1 |
2 |
C3H2O |
Propadienal |
1.328 |
1 |
2 |
|
|
1.303 |
2 |
3 |
C3H3N+ |
acrylonitrile cation |
1.384 |
1 |
3 |
|
|
1.399 |
3 |
5 |
C4H4 |
cyclobutadiene |
1.566 |
1 |
2 |
|
|
1.343 |
1 |
3 |
|
|
1.343 |
2 |
4 |
|
|
1.566 |
3 |
4 |
CH2CHCHO |
Acrolein |
1.469 |
1 |
2 |
|
|
1.336 |
2 |
3 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
1.496 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.509 |
1 |
2 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
1.508 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.527 |
1 |
2 |
|
|
1.460 |
2 |
3 |
CH3CHNOH |
Acetaldoxime |
1.492 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.494 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.490 |
1 |
2 |
|
|
1.331 |
2 |
3 |
H2NCHCHNH2 |
diaminoethylene |
1.335 |
1 |
2 |
C3H6O |
Oxetane |
1.537 |
2 |
3 |
|
|
1.537 |
2 |
4 |
CH3CHFCH3 |
2-Fluoropropane |
1.508 |
1 |
4 |
|
|
1.508 |
1 |
5 |
C4H8 |
cyclobutane |
1.547 |
1 |
3 |
|
|
1.547 |
1 |
4 |
|
|
1.547 |
2 |
3 |
|
|
1.547 |
2 |
4 |
CH3CH2CH2CH3 |
Butane |
1.522 |
1 |
2 |
|
|
1.522 |
1 |
3 |
|
|
1.522 |
2 |
4 |
C3O2 |
Carbon suboxide |
1.273 |
1 |
2 |
|
|
1.273 |
1 |
3 |
CH2ClCCCl |
1,3-dichloropropyne |
1.206 |
1 |
2 |
|
|
1.447 |
2 |
3 |
CHCl2CCH |
3,3-dichloropropyne |
1.205 |
1 |
2 |
|
|
1.446 |
2 |
3 |
C3H3N2- |
imidizolyl anion |
1.387 |
4 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.505 |
1 |
2 |
C5H4 |
pentatetraene |
1.278 |
1 |
2 |
|
|
1.278 |
1 |
3 |
|
|
1.316 |
2 |
4 |
|
|
1.316 |
3 |
5 |
C4H4N- |
pyrrolide anion |
1.399 |
2 |
4 |
|
|
1.399 |
3 |
5 |
|
|
1.416 |
4 |
5 |
C4H4Se |
selenophene |
1.361 |
2 |
4 |
|
|
1.361 |
3 |
5 |
|
|
1.425 |
4 |
5 |
C5H6 |
Propellane |
1.514 |
1 |
2 |
|
|
1.514 |
1 |
5 |
|
|
1.514 |
2 |
3 |
|
|
1.583 |
2 |
5 |
|
|
2.236 |
3 |
4 |
|
|
1.514 |
3 |
5 |
|
|
1.514 |
4 |
5 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.551 |
1 |
2 |
|
|
1.551 |
1 |
3 |
|
|
1.551 |
1 |
4 |
|
|
1.551 |
2 |
5 |
|
|
1.551 |
3 |
5 |
|
|
1.551 |
4 |
5 |
C4F2 |
difluorobutadiyne |
1.372 |
1 |
2 |
|
|
1.201 |
1 |
3 |
|
|
1.201 |
2 |
4 |
CF2CCl2 |
difluorodichloroethylene |
1.326 |
1 |
2 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.324 |
1 |
2 |
CFClCFCl |
cis-1,2-dichloro-1,2-difluoroethylene |
1.330 |
1 |
2 |
CFClCClF |
trans-1,2-dichloro-1,2-difluoroethylene |
1.328 |
1 |
2 |
C6H2 |
hexatriyne |
1.217 |
1 |
2 |
|
|
1.364 |
1 |
3 |
|
|
1.364 |
2 |
4 |
|
|
1.212 |
3 |
5 |
|
|
1.212 |
4 |
6 |
C4H2N2 |
Fumaronitrile |
1.340 |
1 |
2 |
|
|
1.424 |
1 |
3 |
|
|
1.424 |
2 |
4 |
C6H6 |
Benzene |
1.392 |
1 |
2 |
|
|
1.392 |
1 |
6 |
|
|
1.392 |
2 |
3 |
|
|
1.392 |
3 |
4 |
|
|
1.392 |
4 |
5 |
|
|
1.392 |
5 |
6 |
C6H6 |
Prismane |
1.521 |
1 |
2 |
|
|
1.521 |
1 |
3 |
|
|
1.554 |
1 |
4 |
|
|
1.521 |
2 |
3 |
|
|
1.554 |
2 |
6 |
|
|
1.554 |
3 |
5 |
|
|
1.521 |
4 |
5 |
|
|
1.521 |
4 |
6 |
|
|
1.521 |
5 |
6 |
C6H6 |
Trimethylenecycopropane |
1.442 |
1 |
2 |
|
|
1.442 |
1 |
3 |
|
|
1.333 |
1 |
4 |
|
|
1.442 |
2 |
3 |
|
|
1.333 |
2 |
5 |
|
|
1.333 |
3 |
6 |
CH(CN)3 |
tricyanomethane |
1.466 |
1 |
3 |
|
|
1.466 |
1 |
4 |
|
|
1.466 |
1 |
5 |
C7H7+ |
cycloheptatrienyl cation |
1.393 |
1 |
2 |
|
|
1.393 |
1 |
7 |
|
|
1.393 |
2 |
3 |
|
|
1.393 |
3 |
4 |
|
|
1.393 |
4 |
5 |
|
|
1.393 |
5 |
6 |
|
|
1.393 |
6 |
7 |