Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2 |
Carbon diatomic |
1.241 |
1 |
2 |
C2+ |
carbon diatomic cation |
1.394 |
1 |
2 |
C2H- |
Ethynyl anion |
1.241 |
1 |
2 |
C2H |
Ethynyl radical |
1.203 |
1 |
2 |
HCCH- |
acetylene anion |
1.201 |
1 |
2 |
C2H2 |
Acetylene |
1.200 |
1 |
2 |
C2H2+ |
acetylene cation |
1.245 |
1 |
2 |
H2CC- |
vinylidene anion |
1.337 |
1 |
2 |
C2H3- |
vinyl anion |
1.354 |
1 |
2 |
C2H3 |
vinyl |
1.306 |
1 |
2 |
C2H3+ |
vinyl cation |
1.220 |
2 |
3 |
C2H4 |
Ethylene |
1.327 |
1 |
2 |
C2H5- |
Ethyl anion |
1.529 |
1 |
2 |
C2H6 |
Ethane |
1.521 |
1 |
2 |
C3 |
carbon trimer |
1.283 |
1 |
2 |
|
|
1.283 |
1 |
3 |
SiC2 |
Silicon dicarbide |
1.264 |
2 |
3 |
CCO |
Dicarbon monoxide |
1.356 |
1 |
2 |
HCCN |
cyanomethylene |
1.319 |
1 |
2 |
HCCO |
ketenyl radical |
1.289 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.192 |
1 |
2 |
HCCCl |
Chloroacetylene |
1.198 |
1 |
2 |
HCCBr |
bromoacetylene |
1.199 |
1 |
2 |
C2H2O |
Oxirene |
1.263 |
2 |
3 |
CH2CO |
Ketene |
1.308 |
1 |
2 |
C3H3 |
cyclopropenyl radical |
1.456 |
1 |
3 |
|
|
1.456 |
1 |
4 |
|
|
1.308 |
3 |
4 |
CH3CN |
Acetonitrile |
1.455 |
1 |
2 |
CHNCH2 |
2H-Azirine |
1.428 |
2 |
3 |
HCNCH2+ |
2H-Azirine cation |
1.683 |
2 |
3 |
H2CCNH |
Ethenimine |
1.306 |
1 |
2 |
HCCNH2 |
Ethynamine |
1.200 |
1 |
2 |
CH2COH+ |
ketene, protonated |
1.274 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.318 |
1 |
2 |
C2H3Cl |
Ethene, chloro- |
1.320 |
1 |
2 |
C2H3Br |
vinyl bromide |
1.319 |
1 |
2 |
CH3CCH |
propyne |
1.457 |
1 |
2 |
|
|
1.200 |
2 |
3 |
CH2CCH2 |
allene |
1.303 |
1 |
2 |
|
|
1.303 |
1 |
3 |
C3H4 |
cyclopropene |
1.503 |
1 |
2 |
|
|
1.503 |
1 |
3 |
|
|
1.289 |
2 |
3 |
CH3CHN |
methylmethaniminyl radical |
1.503 |
1 |
2 |
CH3CHO |
Acetaldehyde |
1.495 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.458 |
2 |
3 |
C2H4S |
Thiirane |
1.476 |
2 |
3 |
CH2CHSH |
Ethenethiol |
1.327 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
1.487 |
1 |
2 |
C3H5 |
Allyl radical |
1.379 |
1 |
3 |
|
|
1.379 |
1 |
4 |
CH3CHCH |
1-propenyl radical |
1.307 |
1 |
2 |
|
|
1.497 |
1 |
3 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.479 |
1 |
2 |
CH3CHOH+ |
acetaldehyde, protonated |
1.449 |
1 |
2 |
C2H5F |
fluoroethane |
1.501 |
1 |
2 |
CH3CH2Cl |
Ethyl chloride |
1.507 |
1 |
2 |
C2H5Br |
Ethyl bromide |
1.507 |
1 |
2 |
C3H6 |
Cyclopropane |
1.500 |
1 |
2 |
|
|
1.500 |
1 |
3 |
|
|
1.500 |
2 |
3 |
CH2CHCH3 |
Propene |
1.493 |
1 |
2 |
|
|
1.327 |
2 |
3 |
CH3CH2OH |
Ethanol |
1.508 |
1 |
2 |
CH3CH2SH |
ethanethiol |
1.514 |
1 |
2 |
CH3CHCH3 |
Isopropyl radical |
1.486 |
1 |
2 |
|
|
1.486 |
1 |
3 |
CH3CHCH3+ |
Isopropyl cation |
1.433 |
1 |
3 |
|
|
1.433 |
1 |
4 |
C3H7+ |
cyclopropane, protonated |
1.384 |
1 |
2 |
|
|
1.708 |
1 |
3 |
|
|
1.805 |
2 |
3 |
CH3CH2NH2 |
Ethylamine |
1.515 |
2 |
3 |
C3H8 |
Propane |
1.520 |
1 |
2 |
|
|
1.520 |
1 |
3 |
CH3CH2NH3+ |
ethylamine, protonated |
1.509 |
2 |
3 |
C4 |
Carbon tetramer |
1.281 |
1 |
2 |
|
|
1.302 |
1 |
3 |
|
|
1.302 |
2 |
4 |
C2N2 |
Cyanogen |
1.383 |
1 |
2 |
C3O |
Tricarbon monoxide |
1.261 |
1 |
2 |
HCCCN |
Cyanoacetylene |
1.379 |
2 |
3 |
|
|
1.199 |
3 |
4 |
C4H2 |
Diacetylene |
1.374 |
1 |
2 |
|
|
1.202 |
1 |
3 |
|
|
1.202 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.288 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.513 |
1 |
2 |
CH2CF2 |
Ethene, 1,1-difluoro- |
1.314 |
1 |
2 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
1.315 |
1 |
2 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
1.325 |
1 |
2 |
CHFCHClz |
(Z)-1-Chloro-2-fluoroethene |
1.319 |
1 |
2 |
CHFCHCl |
(E)-1-chloro-2-fluoroethene |
1.318 |
1 |
2 |
C2H2ClF |
1-chloro-1-fluoroethylene |
1.315 |
1 |
2 |
C3H3N |
acrylonitrile |
1.431 |
1 |
3 |
|
|
1.328 |
3 |
5 |
C3H3N+ |
acrylonitrile cation |
1.381 |
1 |
3 |
|
|
1.396 |
3 |
5 |
HOCH2CN |
cyanomethanol |
1.469 |
1 |
2 |
CH3COF |
Acetyl fluoride |
1.485 |
1 |
2 |
CH3COCl |
Acetyl Chloride |
1.488 |
1 |
2 |
C2H3CCH |
1-Buten-3-yne |
1.427 |
1 |
2 |
|
|
1.330 |
1 |
3 |
|
|
1.203 |
2 |
4 |
NH2CH2CN |
Aminoacetonitrile |
1.470 |
2 |
3 |
NH2CCNH2 |
Diaminoacetylene |
1.201 |
1 |
2 |
CH3COOH |
Acetic acid |
1.492 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.469 |
1 |
2 |
|
|
1.329 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.512 |
1 |
2 |
C3H4O |
Cyclopropanone |
1.484 |
1 |
3 |
|
|
1.484 |
1 |
4 |
|
|
1.604 |
3 |
4 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
1.495 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.496 |
1 |
2 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
1.502 |
1 |
2 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
1.503 |
1 |
2 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
1.506 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.500 |
1 |
2 |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.502 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.524 |
1 |
2 |
|
|
1.458 |
2 |
3 |
CH3CONH2 |
Acetamide |
1.507 |
1 |
2 |
CH3CHNOH |
Acetaldoxime |
1.487 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.438 |
1 |
3 |
|
|
1.506 |
1 |
4 |
CH3C(OH)=NH |
Ethaninidic acid |
1.492 |
1 |
2 |
CH3CSNH2 |
Ethanethioamide |
1.498 |
1 |
3 |
CH2CHCH2F |
Allyl Fluoride |
1.488 |
1 |
2 |
|
|
1.325 |
2 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.507 |
1 |
2 |
C3H5Cl |
1-chloro-1-propene(Z) |
1.330 |
1 |
2 |
|
|
1.492 |
2 |
3 |
C3H5Cl |
1-chloro-1-propene(E) |
1.324 |
1 |
2 |
|
|
1.496 |
2 |
3 |
CHCCH2CH3 |
1-Butyne |
1.201 |
1 |
2 |
|
|
1.459 |
2 |
3 |
|
|
1.525 |
3 |
4 |
CH2CCHCH3 |
1,2-Butadiene |
1.304 |
1 |
2 |
|
|
1.303 |
2 |
3 |
|
|
1.500 |
3 |
4 |
C4H6 |
Cyclobutene |
1.335 |
1 |
2 |
|
|
1.512 |
1 |
3 |
|
|
1.512 |
2 |
4 |
|
|
1.560 |
3 |
4 |
C4H6 |
Bicyclo[1.1.0]butane |
1.475 |
1 |
2 |
|
|
1.490 |
1 |
3 |
|
|
1.490 |
1 |
4 |
|
|
1.490 |
2 |
3 |
|
|
1.490 |
2 |
4 |
C3H6O |
Propylene oxide |
1.492 |
2 |
6 |
|
|
1.456 |
6 |
8 |
C3H6O |
2-Propen-1-ol |
1.489 |
1 |
2 |
|
|
1.326 |
2 |
3 |
CH3CH2CHO |
Propanal |
1.517 |
1 |
2 |
|
|
1.496 |
2 |
3 |
C3H6O |
Acetone enol |
1.487 |
1 |
2 |
|
|
1.329 |
2 |
3 |
C3H6S |
Thietane |
1.534 |
2 |
4 |
|
|
1.534 |
3 |
4 |
C3H6S |
Thiirane, methyl- |
1.497 |
1 |
2 |
|
|
1.476 |
2 |
3 |
C3H7N |
Cyclopropylamine |
1.494 |
1 |
4 |
|
|
1.494 |
1 |
5 |
|
|
1.499 |
4 |
5 |
HOCH2CH2NH2 |
monoethanolamine |
1.513 |
2 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
1.506 |
1 |
4 |
|
|
1.506 |
1 |
5 |
CH3CHClCH3 |
Propane, 2-chloro- |
1.508 |
2 |
3 |
|
|
1.508 |
2 |
4 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
1.330 |
1 |
2 |
|
|
1.501 |
1 |
5 |
|
|
1.501 |
1 |
6 |
CH3CHCHCH3 |
2-Butene, (Z)- |
1.335 |
1 |
2 |
|
|
1.499 |
1 |
3 |
|
|
1.499 |
2 |
4 |
C4H8 |
methylcyclopropane |
1.501 |
1 |
2 |
|
|
1.079 |
1 |
3 |
|
|
1.497 |
1 |
4 |
C4H8 |
cyclobutane |
1.544 |
1 |
3 |
|
|
1.544 |
1 |
4 |
|
|
1.544 |
2 |
3 |
|
|
1.544 |
2 |
4 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.515 |
1 |
2 |
|
|
1.510 |
1 |
3 |
C3H7OH |
1-Propanol |
1.517 |
1 |
2 |
|
|
1.507 |
2 |
3 |
CH3OC2H5 |
Ethane, methoxy- |
1.500 |
3 |
4 |
CH3CH(NH2)CH3 |
2-Propanamine |
1.515 |
1 |
4 |
|
|
1.515 |
1 |
5 |
NH2CH2CH2CH3 |
1-Propanamine |
1.518 |
1 |
2 |
|
|
1.518 |
2 |
3 |
CH3CH(CH3)CH3 |
Isobutane |
1.520 |
1 |
3 |
|
|
1.520 |
1 |
4 |
|
|
1.520 |
1 |
5 |
CH3CH2CH2CH3 |
Butane |
1.519 |
1 |
2 |
|
|
1.520 |
1 |
3 |
|
|
1.520 |
2 |
4 |
C3O2 |
Carbon suboxide |
1.269 |
1 |
2 |
|
|
1.269 |
1 |
3 |
C3H2O2 |
Propiolic acid |
1.446 |
1 |
2 |
|
|
1.198 |
2 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.518 |
1 |
2 |
CH2ClCCCl |
1,3-dichloropropyne |
1.198 |
1 |
2 |
|
|
1.446 |
2 |
3 |
CHCl2CCH |
3,3-dichloropropyne |
1.198 |
1 |
2 |
|
|
1.445 |
2 |
3 |
C2H2N2O |
Furazan |
1.418 |
4 |
5 |
C3H3N2- |
imidizolyl anion |
1.378 |
4 |
5 |
C3H3N2 |
imidazolyl radical |
1.465 |
4 |
5 |
C3H3NO |
Oxazole |
1.343 |
4 |
5 |
C3H3NS |
Thiazole |
1.354 |
3 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.503 |
1 |
2 |
C3H4N2 |
4H-Imidazole |
1.492 |
4 |
5 |
C4H4N |
pyrrolide radical |
1.453 |
2 |
4 |
|
|
1.453 |
3 |
5 |
|
|
1.351 |
4 |
5 |
CH3COCCH |
3-butyn-2-one |
1.499 |
1 |
2 |
|
|
1.457 |
2 |
4 |
|
|
1.201 |
4 |
5 |
C2H4O3 |
1,2,3-trioxolane |
1.542 |
4 |
5 |
C4H4Se |
selenophene |
1.353 |
2 |
4 |
|
|
1.353 |
3 |
5 |
|
|
1.426 |
4 |
5 |
C4H5N |
Pyrrole |
1.367 |
3 |
5 |
|
|
1.367 |
4 |
6 |
|
|
1.419 |
5 |
6 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
1.328 |
1 |
2 |
|
|
1.456 |
2 |
3 |
|
|
1.329 |
3 |
4 |
C4H6N+ |
pyrrole, alpha-protonated |
1.483 |
2 |
4 |
|
|
1.436 |
3 |
5 |
|
|
1.344 |
4 |
5 |
CH2FCH2CH2F |
1,3-difluoropropane |
1.506 |
1 |
2 |
|
|
1.506 |
1 |
3 |
C5H8 |
Ethenylcyclopropane |
1.469 |
1 |
2 |
|
|
1.505 |
1 |
4 |
|
|
1.505 |
1 |
5 |
|
|
1.328 |
2 |
3 |
|
|
1.496 |
4 |
5 |
C4H10O |
1-Butanol |
1.506 |
1 |
2 |
|
|
1.516 |
2 |
3 |
|
|
1.518 |
3 |
4 |
C4H10O |
1-Propanol, 2-methyl- |
1.517 |
1 |
2 |
|
|
1.520 |
1 |
3 |
|
|
1.519 |
1 |
4 |
C4F2 |
difluorobutadiyne |
1.375 |
1 |
2 |
|
|
1.193 |
1 |
3 |
|
|
1.193 |
2 |
4 |
CF2CCl2 |
difluorodichloroethylene |
1.319 |
1 |
2 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.317 |
1 |
2 |
CFClCFCl |
cis-1,2-dichloro-1,2-difluoroethylene |
1.322 |
1 |
2 |
CFClCClF |
trans-1,2-dichloro-1,2-difluoroethylene |
1.321 |
1 |
2 |
C2Br4 |
tetrabromoethene |
1.327 |
1 |
2 |
C4H2N2 |
Fumaronitrile |
1.331 |
1 |
2 |
|
|
1.426 |
1 |
3 |
|
|
1.426 |
2 |
4 |
C2H2O4 |
Oxalic Acid |
1.530 |
1 |
2 |
C3H2O3 |
vinylene carbonate |
1.322 |
5 |
6 |
C6H6 |
Trimethylenecycopropane |
1.441 |
1 |
2 |
|
|
1.441 |
1 |
3 |
|
|
1.325 |
1 |
4 |
|
|
1.441 |
2 |
3 |
|
|
1.325 |
2 |
5 |
|
|
1.325 |
3 |
6 |
C6H6 |
1,2,4,5-Hexatetraene |
1.462 |
1 |
2 |
|
|
1.307 |
1 |
3 |
|
|
1.307 |
2 |
4 |
|
|
1.302 |
3 |
5 |
|
|
1.302 |
4 |
6 |
C5H6N+ |
Pyridinium |
1.373 |
2 |
4 |
|
|
1.373 |
3 |
5 |
|
|
1.388 |
4 |
6 |
|
|
1.388 |
5 |
6 |
F2CCCF2 |
tetrafluoroallene |
1.289 |
1 |
2 |
|
|
1.289 |
1 |
3 |
CF3COO- |
trifluoro acetate anion |
1.558 |
1 |
2 |
C2Cl6 |
hexachloroethane |
1.555 |
1 |
2 |