Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2 |
Carbon diatomic |
1.296 |
1 |
2 |
C2+ |
carbon diatomic cation |
1.432 |
1 |
2 |
C2H- |
Ethynyl anion |
1.281 |
1 |
2 |
C2H |
Ethynyl radical |
1.200 |
1 |
2 |
HCCH- |
acetylene anion |
1.235 |
1 |
2 |
C2H2 |
Acetylene |
1.232 |
1 |
2 |
C2H2+ |
acetylene cation |
1.273 |
1 |
2 |
C2H3- |
vinyl anion |
1.383 |
1 |
2 |
C2H3 |
vinyl |
1.306 |
1 |
2 |
C2H3+ |
vinyl cation |
1.250 |
2 |
3 |
C2H4 |
Ethylene |
1.353 |
1 |
2 |
C2H4+ |
Ethylene cation |
1.427 |
1 |
2 |
C2H5- |
Ethyl anion |
1.550 |
1 |
2 |
C2H6 |
Ethane |
1.539 |
1 |
2 |
C3 |
carbon trimer |
1.334 |
1 |
2 |
|
|
1.334 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.398 |
1 |
2 |
HCCN |
cyanomethylene |
1.368 |
1 |
2 |
HCCO |
ketenyl radical |
1.348 |
1 |
2 |
HCCCl |
Chloroacetylene |
1.231 |
1 |
2 |
HCCBr |
bromoacetylene |
1.233 |
1 |
2 |
C2H2O |
Oxirene |
1.294 |
2 |
3 |
CH2CO |
Ketene |
1.338 |
1 |
2 |
CH2CS |
Thioketene |
1.336 |
1 |
2 |
C3H3 |
cyclopropenyl radical |
1.485 |
1 |
3 |
|
|
1.485 |
1 |
4 |
|
|
1.340 |
3 |
4 |
CH3CN- |
acetonitrile anion |
1.483 |
1 |
2 |
CH3CN |
Acetonitrile |
1.478 |
1 |
2 |
CHNCH2 |
2H-Azirine |
1.462 |
2 |
3 |
HCNCH2+ |
2H-Azirine cation |
1.741 |
2 |
3 |
CHNHCH |
1H-Azirine |
1.303 |
2 |
3 |
HCCNH2 |
Ethynamine |
1.233 |
1 |
2 |
CH2COH+ |
ketene, protonated |
1.303 |
1 |
2 |
CH3CCH |
propyne |
1.478 |
1 |
2 |
|
|
1.234 |
2 |
3 |
C3H4 |
cyclopropene |
1.530 |
1 |
2 |
|
|
1.530 |
1 |
3 |
|
|
1.320 |
2 |
3 |
CH3CHN |
methylmethaniminyl radical |
1.521 |
1 |
2 |
CH2CHNH |
vinylazine |
1.414 |
1 |
2 |
CH3CHO |
Acetaldehyde |
1.515 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.514 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.480 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.475 |
2 |
3 |
C2H4S |
Thiirane |
1.495 |
2 |
3 |
CH2CH2Cl |
2-chloroethyl radical |
1.482 |
1 |
2 |
C3H5 |
Allyl radical |
1.393 |
1 |
3 |
|
|
1.393 |
1 |
4 |
CH3CHCH |
1-propenyl radical |
1.308 |
1 |
2 |
|
|
1.516 |
1 |
3 |
CH3CHNH |
ethanimine |
1.515 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.498 |
1 |
2 |
CH3CHOH+ |
acetaldehyde, protonated |
1.466 |
1 |
2 |
C3H6 |
Cyclopropane |
1.524 |
1 |
2 |
|
|
1.524 |
1 |
3 |
|
|
1.524 |
2 |
3 |
CH2CHCH3 |
Propene |
1.512 |
1 |
2 |
|
|
1.354 |
2 |
3 |
CH3CH2SH |
ethanethiol |
1.533 |
1 |
2 |
CH3CHCH3 |
Isopropyl radical |
1.504 |
1 |
2 |
|
|
1.504 |
1 |
3 |
CH3CHCH3+ |
Isopropyl cation |
1.451 |
1 |
3 |
|
|
1.451 |
1 |
4 |
C3H7 |
n-Propyl radical |
1.505 |
1 |
2 |
|
|
1.540 |
2 |
3 |
C3H8 |
Propane |
1.538 |
1 |
2 |
|
|
1.538 |
1 |
3 |
CH3CH2NH3+ |
ethylamine, protonated |
1.526 |
2 |
3 |
C4 |
Carbon tetramer |
1.314 |
1 |
2 |
|
|
1.332 |
1 |
3 |
|
|
1.332 |
2 |
4 |
C2N2 |
Cyanogen |
1.401 |
1 |
2 |
C3O |
Tricarbon monoxide |
1.313 |
1 |
2 |
C4H2 |
Diacetylene |
1.389 |
1 |
2 |
|
|
1.239 |
1 |
3 |
|
|
1.239 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.350 |
1 |
2 |
C3H2O |
Propadienal |
1.358 |
1 |
2 |
|
|
1.345 |
2 |
3 |
CHFCHClz |
(Z)-1-Chloro-2-fluoroethene |
1.347 |
1 |
2 |
CHFCHCl |
(E)-1-chloro-2-fluoroethene |
1.346 |
1 |
2 |
C2H2ClF |
1-chloro-1-fluoroethylene |
1.344 |
1 |
2 |
C3H3N+ |
acrylonitrile cation |
1.407 |
1 |
3 |
|
|
1.419 |
3 |
5 |
HOCH2CN |
cyanomethanol |
1.492 |
1 |
2 |
C4H4 |
cyclobutadiene |
1.586 |
1 |
2 |
|
|
1.364 |
1 |
3 |
|
|
1.364 |
2 |
4 |
|
|
1.586 |
3 |
4 |
NH2CH2CN |
Aminoacetonitrile |
1.495 |
2 |
3 |
NH2CCNH2 |
Diaminoacetylene |
1.233 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.512 |
1 |
2 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
1.522 |
1 |
2 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
1.523 |
1 |
2 |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.521 |
1 |
2 |
CH3CHNOH |
Acetaldoxime |
1.508 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.481 |
1 |
3 |
|
|
1.526 |
1 |
4 |
CH3C(OH)=NH |
Ethaninidic acid |
1.511 |
1 |
2 |
CH3CSNH2 |
Ethanethioamide |
1.520 |
1 |
3 |
CH2FCH2OH |
2-fluoroethanol |
1.518 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.506 |
1 |
2 |
|
|
1.352 |
2 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.525 |
1 |
2 |
CH2CHCHCH2 |
1,3-Butadiene |
1.483 |
1 |
2 |
|
|
1.358 |
1 |
3 |
|
|
1.358 |
2 |
4 |
CHCCH2CH3 |
1-Butyne |
1.235 |
1 |
2 |
|
|
1.480 |
2 |
3 |
|
|
1.543 |
3 |
4 |
H2NCHCHNH2 |
diaminoethylene |
1.357 |
1 |
2 |
C3H6O |
2-Propen-1-ol |
1.506 |
1 |
2 |
|
|
1.353 |
2 |
3 |
CH3CH2CHO |
Propanal |
1.533 |
1 |
2 |
|
|
1.519 |
2 |
3 |
C3H6O |
Oxetane |
1.550 |
2 |
3 |
|
|
1.550 |
2 |
4 |
C3H5OH |
Cyclopropanol |
1.507 |
1 |
2 |
|
|
1.518 |
1 |
3 |
|
|
1.536 |
2 |
3 |
CH3CSCH3 |
Thioacetone |
1.516 |
1 |
3 |
|
|
1.516 |
1 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.519 |
1 |
2 |
CH3CHCHCH2 |
methylallyl radical |
1.395 |
1 |
2 |
|
|
1.392 |
2 |
3 |
|
|
1.506 |
3 |
4 |
HOCH2CH2NH2 |
monoethanolamine |
1.531 |
2 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
1.523 |
1 |
4 |
|
|
1.523 |
1 |
5 |
CH2FCH2CH3 |
1-Fluoropropane |
1.523 |
1 |
2 |
|
|
1.537 |
2 |
3 |
C4H8 |
methylcyclopropane |
1.520 |
1 |
2 |
|
|
1.097 |
1 |
3 |
|
|
1.521 |
1 |
4 |
C4H8 |
cyclobutane |
1.563 |
1 |
3 |
|
|
1.563 |
1 |
4 |
|
|
1.563 |
2 |
3 |
|
|
1.563 |
2 |
4 |
CH3OC2H5 |
Ethane, methoxy- |
1.525 |
3 |
4 |
NH2CH2CH2CH3 |
1-Propanamine |
1.539 |
1 |
2 |
|
|
1.540 |
2 |
3 |
CH3CH2CH2CH3 |
Butane |
1.538 |
1 |
2 |
|
|
1.538 |
1 |
3 |
|
|
1.538 |
2 |
4 |
C3H7NH3+ |
n-propylamine, protonated |
1.540 |
1 |
2 |
|
|
1.529 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.297 |
1 |
2 |
|
|
1.297 |
1 |
3 |
C3H2O2 |
Propiolic acid |
1.463 |
1 |
2 |
|
|
1.234 |
2 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.542 |
1 |
2 |
CH2ClCCCl |
1,3-dichloropropyne |
1.233 |
1 |
2 |
|
|
1.466 |
2 |
3 |
CHCl2CCH |
3,3-dichloropropyne |
1.233 |
1 |
2 |
|
|
1.463 |
2 |
3 |
C2H2N2O |
Furazan |
1.431 |
4 |
5 |
C3H3N2- |
imidizolyl anion |
1.409 |
4 |
5 |
C3H3N2 |
imidazolyl radical |
1.462 |
4 |
5 |
C3H3NO |
Oxazole |
1.373 |
4 |
5 |
C3H3NS |
Thiazole |
1.386 |
3 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.519 |
1 |
2 |
CH3CBr3 |
1,1,1-tribromoethane |
1.526 |
1 |
2 |
C5H4 |
pentatetraene |
1.299 |
1 |
2 |
|
|
1.299 |
1 |
3 |
|
|
1.339 |
2 |
4 |
|
|
1.339 |
3 |
5 |
C3H4N2 |
1H-Imidazole |
1.390 |
3 |
5 |
C3H4N2 |
4H-Imidazole |
1.512 |
4 |
5 |
C3H4N2 |
2H-Imidazole |
1.470 |
4 |
5 |
C4H4N- |
pyrrolide anion |
1.420 |
2 |
4 |
|
|
1.420 |
3 |
5 |
|
|
1.437 |
4 |
5 |
C4H4N |
pyrrolide radical |
1.466 |
2 |
4 |
|
|
1.466 |
3 |
5 |
|
|
1.387 |
4 |
5 |
C3H4O2 |
Methyl glyoxal |
1.541 |
1 |
2 |
|
|
1.512 |
2 |
3 |
CH3COCCH |
3-butyn-2-one |
1.518 |
1 |
2 |
|
|
1.477 |
2 |
4 |
|
|
1.237 |
4 |
5 |
C2H4O3 |
1,2,3-trioxolane |
1.560 |
4 |
5 |
C4H4Se |
selenophene |
1.387 |
2 |
4 |
|
|
1.387 |
3 |
5 |
|
|
1.441 |
4 |
5 |
CH3OCH2CN |
Methoxyacetonitrile |
1.496 |
3 |
4 |
C5H6 |
Propellane |
1.538 |
1 |
2 |
|
|
1.538 |
1 |
5 |
|
|
1.538 |
2 |
3 |
|
|
1.628 |
2 |
5 |
|
|
2.259 |
3 |
4 |
|
|
1.538 |
3 |
5 |
|
|
1.538 |
4 |
5 |
C4H6N+ |
pyrrole, protonated |
1.357 |
2 |
4 |
|
|
1.357 |
3 |
5 |
|
|
1.481 |
4 |
5 |
C4H6N+ |
pyrrole, beta-protonated |
1.494 |
2 |
4 |
|
|
1.361 |
3 |
5 |
|
|
1.510 |
4 |
5 |
CH3CH2COOH |
Propanoic Acid |
1.518 |
1 |
2 |
|
|
1.533 |
2 |
3 |
CH2CHOCHCH2 |
Vinyl ether |
1.354 |
2 |
4 |
|
|
1.348 |
3 |
5 |
HCOOC2H5 |
Ethyl formate |
1.522 |
1 |
2 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
1.486 |
2 |
3 |
|
|
1.544 |
3 |
4 |
|
|
1.544 |
3 |
5 |
CH3CH2CH2CN |
Butanenitrile |
1.481 |
2 |
3 |
|
|
1.545 |
3 |
4 |
|
|
1.537 |
4 |
5 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
1.499 |
1 |
2 |
|
|
1.354 |
2 |
3 |
|
|
1.510 |
3 |
4 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.569 |
1 |
2 |
|
|
1.569 |
1 |
3 |
|
|
1.569 |
1 |
4 |
|
|
1.569 |
2 |
5 |
|
|
1.569 |
3 |
5 |
|
|
1.569 |
4 |
5 |
C5H8 |
Ethenylcyclopropane |
1.486 |
1 |
2 |
|
|
1.530 |
1 |
4 |
|
|
1.530 |
1 |
5 |
|
|
1.356 |
2 |
3 |
|
|
1.519 |
4 |
5 |
C4H10O |
1-Butanol |
1.526 |
1 |
2 |
|
|
1.538 |
2 |
3 |
|
|
1.538 |
3 |
4 |
C4H10O |
Methyl propyl ether |
1.526 |
3 |
4 |
|
|
1.538 |
4 |
5 |
C4H9SH |
1-Butanethiol |
1.534 |
2 |
3 |
|
|
1.538 |
3 |
4 |
|
|
1.538 |
4 |
5 |
C4F2 |
difluorobutadiyne |
1.390 |
1 |
2 |
|
|
1.229 |
1 |
3 |
|
|
1.229 |
2 |
4 |
CF2CCl2 |
difluorodichloroethylene |
1.348 |
1 |
2 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.345 |
1 |
2 |
CFClCFCl |
cis-1,2-dichloro-1,2-difluoroethylene |
1.352 |
1 |
2 |
CFClCClF |
trans-1,2-dichloro-1,2-difluoroethylene |
1.350 |
1 |
2 |
C2Br4 |
tetrabromoethene |
1.365 |
1 |
2 |
C6H2 |
hexatriyne |
1.247 |
1 |
2 |
|
|
1.379 |
1 |
3 |
|
|
1.379 |
2 |
4 |
|
|
1.241 |
3 |
5 |
|
|
1.241 |
4 |
6 |
C4H2N2 |
Fumaronitrile |
1.364 |
1 |
2 |
|
|
1.445 |
1 |
3 |
|
|
1.445 |
2 |
4 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
1.528 |
1 |
2 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
1.532 |
1 |
2 |
CHFClCHFCl |
1,2-dichloro-1,2-difluoroethane RR |
1.532 |
1 |
2 |
CHFClCHClF |
ethane, 1,2-dichloro-1,2-difluoro- |
1.532 |
1 |
2 |
C4H3ClO |
Furan, 2-chloro |
1.377 |
1 |
2 |
|
|
1.449 |
2 |
3 |
|
|
1.377 |
3 |
4 |
C2H4N2S2 |
Ethanedithioamide |
1.539 |
1 |
2 |
C6H5- |
phenyl anion |
1.440 |
1 |
2 |
|
|
1.440 |
1 |
3 |
|
|
1.422 |
2 |
4 |
|
|
1.422 |
3 |
5 |
|
|
1.414 |
4 |
6 |
|
|
1.414 |
5 |
6 |
C6H6 |
Prismane |
1.542 |
1 |
2 |
|
|
1.542 |
1 |
3 |
|
|
1.571 |
1 |
4 |
|
|
1.542 |
2 |
3 |
|
|
1.571 |
2 |
6 |
|
|
1.571 |
3 |
5 |
|
|
1.542 |
4 |
5 |
|
|
1.542 |
4 |
6 |
|
|
1.542 |
5 |
6 |
C6H6 |
Benzvalene |
1.477 |
1 |
2 |
|
|
1.543 |
1 |
3 |
|
|
1.543 |
1 |
4 |
|
|
1.543 |
2 |
3 |
|
|
1.543 |
2 |
4 |
|
|
1.519 |
3 |
5 |
|
|
1.519 |
4 |
6 |
|
|
1.362 |
5 |
6 |
C6H6 |
Hexa-1,5-diene-3-yne |
1.242 |
1 |
2 |
|
|
1.439 |
1 |
3 |
|
|
1.439 |
2 |
4 |
|
|
1.361 |
3 |
5 |
|
|
1.361 |
4 |
6 |
C6H6 |
Trimethylenecycopropane |
1.464 |
1 |
2 |
|
|
1.464 |
1 |
3 |
|
|
1.355 |
1 |
4 |
|
|
1.464 |
2 |
3 |
|
|
1.355 |
2 |
5 |
|
|
1.355 |
3 |
6 |
C6H6 |
1,2,4,5-Hexatetraene |
1.479 |
1 |
2 |
|
|
1.336 |
1 |
3 |
|
|
1.336 |
2 |
4 |
|
|
1.330 |
3 |
5 |
|
|
1.330 |
4 |
6 |
C5H6O |
Pentadienal |
1.479 |
1 |
3 |
|
|
1.366 |
3 |
4 |
|
|
1.465 |
4 |
5 |
|
|
1.361 |
5 |
6 |
C6H7+ |
benzene, protonated |
1.481 |
1 |
2 |
|
|
1.481 |
1 |
3 |
|
|
1.388 |
2 |
4 |
|
|
1.388 |
3 |
5 |
|
|
1.425 |
4 |
6 |
|
|
1.425 |
5 |
6 |
C5H8O |
Methyl cyclopropyl ketone |
1.522 |
2 |
3 |
|
|
1.500 |
2 |
4 |
|
|
1.535 |
4 |
5 |
|
|
1.535 |
4 |
6 |
|
|
1.507 |
5 |
6 |
C6H10 |
1,5-Hexadiene |
1.549 |
1 |
2 |
|
|
1.511 |
1 |
3 |
|
|
1.511 |
2 |
4 |
|
|
1.354 |
3 |
5 |
|
|
1.354 |
4 |
6 |
C6H10 |
3-Hexyne |
1.237 |
1 |
2 |
|
|
1.481 |
1 |
3 |
|
|
1.481 |
2 |
4 |
|
|
1.544 |
3 |
5 |
|
|
1.544 |
4 |
6 |
CF3COO- |
trifluoro acetate anion |
1.577 |
1 |
2 |
CH(CN)3 |
tricyanomethane |
1.488 |
1 |
3 |
|
|
1.488 |
1 |
4 |
|
|
1.488 |
1 |
5 |
CF3CHF2 |
pentafluoroethane |
1.537 |
1 |
2 |
C6H6O |
2,5-Cyclohexadienone |
1.489 |
1 |
3 |
|
|
1.489 |
1 |
4 |
|
|
1.508 |
2 |
5 |
|
|
1.508 |
2 |
6 |
|
|
1.361 |
3 |
5 |
|
|
1.361 |
4 |
6 |
C4F4 |
tetrafluorcyclobutadiene |
1.541 |
1 |
2 |
|
|
1.366 |
1 |
4 |
|
|
1.366 |
2 |
3 |
|
|
1.541 |
3 |
4 |
C2Cl6 |
hexachloroethane |
1.578 |
1 |
2 |
C(CN)4 |
tetracyanomethane |
1.494 |
1 |
2 |
|
|
1.494 |
1 |
3 |
|
|
1.494 |
1 |
4 |
|
|
1.494 |
1 |
5 |
C3F6 |
hexafluoropropene |
1.348 |
1 |
2 |
|
|
1.503 |
2 |
3 |