Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2H- |
Ethynyl anion |
1.249 |
1 |
2 |
HCCH- |
acetylene anion |
1.304 |
1 |
2 |
C2H2 |
Acetylene |
1.206 |
1 |
2 |
C2H2+ |
acetylene cation |
1.253 |
1 |
2 |
H2CC- |
vinylidene anion |
1.341 |
1 |
2 |
C2H3 |
vinyl |
1.308 |
1 |
2 |
C2H3+ |
vinyl cation |
1.257 |
2 |
3 |
C2H4 |
Ethylene |
1.334 |
1 |
2 |
C2H4+ |
Ethylene cation |
1.387 |
1 |
2 |
C2H5 |
Ethyl radical |
1.490 |
1 |
2 |
C2H6 |
Ethane |
1.539 |
1 |
2 |
C3 |
carbon trimer |
1.298 |
1 |
2 |
|
|
1.298 |
1 |
3 |
SiC2 |
Silicon dicarbide |
1.270 |
2 |
3 |
HCCO |
ketenyl radical |
1.300 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.202 |
1 |
2 |
HCCBr |
bromoacetylene |
1.209 |
1 |
2 |
C2H2O |
Oxirene |
1.270 |
2 |
3 |
CH2CO |
Ketene |
1.316 |
1 |
2 |
CH2CS |
Thioketene |
1.314 |
1 |
2 |
CH3CN- |
acetonitrile anion |
1.468 |
1 |
2 |
CH3CN |
Acetonitrile |
1.462 |
1 |
2 |
CHNCH2 |
2H-Azirine |
1.452 |
2 |
3 |
HCNCH2+ |
2H-Azirine cation |
1.758 |
2 |
3 |
CHNHCH |
1H-Azirine |
1.279 |
2 |
3 |
H2CCNH |
Ethenimine |
1.315 |
1 |
2 |
HCCNH2 |
Ethynamine |
1.211 |
1 |
2 |
CH2COH+ |
ketene, protonated |
1.279 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.327 |
1 |
2 |
CH3CCH |
propyne |
1.460 |
1 |
2 |
|
|
1.209 |
2 |
3 |
CH2CCH2 |
allene |
1.309 |
1 |
2 |
|
|
1.309 |
1 |
3 |
C3H4 |
cyclopropene |
1.519 |
1 |
2 |
|
|
1.519 |
1 |
3 |
|
|
1.297 |
2 |
3 |
CH3CHO |
Acetaldehyde |
1.511 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.531 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.475 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.476 |
2 |
3 |
C2H4S |
Thiirane |
1.487 |
2 |
3 |
CH2CHSH |
Ethenethiol |
1.339 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
1.499 |
1 |
2 |
CH2CH2Cl |
2-chloroethyl radical |
1.448 |
1 |
2 |
CHClCH3 |
1-chloroethyl radical |
1.486 |
1 |
2 |
C3H5 |
Allyl radical |
1.389 |
1 |
3 |
|
|
1.389 |
1 |
4 |
C2H5Br |
Ethyl bromide |
1.521 |
1 |
2 |
C3H6 |
Cyclopropane |
1.517 |
1 |
2 |
|
|
1.517 |
1 |
3 |
|
|
1.517 |
2 |
3 |
CH2CHCH3 |
Propene |
1.506 |
1 |
2 |
|
|
1.337 |
2 |
3 |
C2H6N+ |
aziridine, protonated |
1.485 |
2 |
3 |
CH3CH2OH |
Ethanol |
1.525 |
1 |
2 |
CH3CH2SH |
ethanethiol |
1.533 |
1 |
2 |
CH3CHCH3 |
Isopropyl radical |
1.494 |
1 |
2 |
|
|
1.494 |
1 |
3 |
CH3CHCH3+ |
Isopropyl cation |
1.440 |
1 |
3 |
|
|
1.440 |
1 |
4 |
C3H7 |
n-Propyl radical |
1.492 |
1 |
2 |
|
|
1.544 |
2 |
3 |
C3H8 |
Propane |
1.540 |
1 |
2 |
|
|
1.540 |
1 |
3 |
C4 |
Carbon tetramer |
1.296 |
1 |
2 |
|
|
1.316 |
1 |
3 |
|
|
1.316 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.310 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.537 |
1 |
2 |
C3H2O |
Propadienal |
1.332 |
1 |
2 |
|
|
1.302 |
2 |
3 |
CHFCHClz |
(Z)-1-Chloro-2-fluoroethene |
1.333 |
1 |
2 |
CHFCHCl |
(E)-1-chloro-2-fluoroethene |
1.331 |
1 |
2 |
C2H2ClF |
1-chloro-1-fluoroethylene |
1.329 |
1 |
2 |
CHBrCHBr |
Ethene, 1,2-dibromo-, (Z)- |
1.332 |
1 |
2 |
HOCH2CN |
cyanomethanol |
1.477 |
1 |
2 |
C2H3NO |
Nitrosoethylene |
1.343 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.477 |
1 |
2 |
|
|
1.342 |
2 |
3 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
1.513 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.513 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.511 |
1 |
2 |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.516 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.548 |
1 |
2 |
|
|
1.467 |
2 |
3 |
CH3C(OH)=NH |
Ethaninidic acid |
1.511 |
1 |
2 |
CH3CSNH2 |
Ethanethioamide |
1.519 |
1 |
3 |
CH2FCH2OH |
2-fluoroethanol |
1.519 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.497 |
1 |
2 |
|
|
1.336 |
2 |
3 |
C4H6 |
1-Methylcyclopropene |
1.520 |
2 |
3 |
|
|
1.096 |
2 |
6 |
|
|
2.273 |
3 |
6 |
|
|
3.341 |
3 |
10 |
H2NCHCHNH2 |
diaminoethylene |
1.345 |
1 |
2 |
CH3COCH3 |
Acetone |
1.526 |
1 |
3 |
|
|
1.526 |
1 |
4 |
CH3CH2CHO |
Propanal |
1.534 |
1 |
2 |
|
|
1.517 |
2 |
3 |
C3H6O |
Acetone enol |
1.503 |
1 |
2 |
|
|
1.342 |
2 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
1.525 |
1 |
4 |
|
|
1.525 |
1 |
5 |
CH2FCH2CH3 |
1-Fluoropropane |
1.524 |
1 |
2 |
|
|
1.540 |
2 |
3 |
CH3CHClCH3 |
Propane, 2-chloro- |
1.528 |
2 |
3 |
|
|
1.528 |
2 |
4 |
CH2CHCH2CH3 |
1-Butene |
1.547 |
1 |
2 |
|
|
1.509 |
2 |
3 |
|
|
1.337 |
3 |
4 |
C3H7OH |
1-Propanol |
1.540 |
1 |
2 |
|
|
1.530 |
2 |
3 |
NH2CH2CH2CH3 |
1-Propanamine |
1.541 |
1 |
2 |
|
|
1.545 |
2 |
3 |
CH3CH2CH2CH3 |
Butane |
1.542 |
1 |
2 |
|
|
1.540 |
1 |
3 |
|
|
1.540 |
2 |
4 |
C3O2 |
Carbon suboxide |
1.279 |
1 |
2 |
|
|
1.279 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.543 |
1 |
2 |
CH2ClCCCl |
1,3-dichloropropyne |
1.211 |
1 |
2 |
|
|
1.444 |
2 |
3 |
CHCl2CCH |
3,3-dichloropropyne |
1.208 |
1 |
2 |
|
|
1.440 |
2 |
3 |
C2H2N2O |
Furazan |
1.426 |
4 |
5 |
C3H3NO |
Isoxazole |
1.427 |
1 |
2 |
|
|
1.364 |
1 |
3 |
C3H3NS |
Thiazole |
1.373 |
3 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.526 |
1 |
2 |
C5H4 |
pentatetraene |
1.279 |
1 |
2 |
|
|
1.279 |
1 |
3 |
|
|
1.317 |
2 |
4 |
|
|
1.317 |
3 |
5 |
C3H4N2 |
2H-Imidazole |
1.460 |
4 |
5 |
C4H4O |
Furan |
1.366 |
2 |
4 |
|
|
1.366 |
3 |
5 |
|
|
1.439 |
4 |
5 |
CH3COCCH |
3-butyn-2-one |
1.521 |
1 |
2 |
|
|
1.459 |
2 |
4 |
|
|
1.212 |
4 |
5 |
C4H4Se |
selenophene |
1.369 |
2 |
4 |
|
|
1.369 |
3 |
5 |
|
|
1.435 |
4 |
5 |
C4H5N |
Pyrrole |
1.385 |
3 |
5 |
|
|
1.385 |
4 |
6 |
|
|
1.429 |
5 |
6 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
1.344 |
1 |
2 |
|
|
1.461 |
2 |
3 |
|
|
1.342 |
3 |
4 |
C5H6 |
Propellane |
1.530 |
1 |
2 |
|
|
1.530 |
1 |
5 |
|
|
1.530 |
2 |
3 |
|
|
1.591 |
2 |
5 |
|
|
2.264 |
3 |
4 |
|
|
1.530 |
3 |
5 |
|
|
1.530 |
4 |
5 |
HCOOC2H5 |
Ethyl formate |
1.521 |
1 |
2 |
CH2FCH2CH2F |
1,3-difluoropropane |
1.526 |
1 |
2 |
|
|
1.526 |
1 |
3 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
1.526 |
1 |
4 |
|
|
1.526 |
1 |
5 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.568 |
1 |
2 |
|
|
1.568 |
1 |
3 |
|
|
1.568 |
1 |
4 |
|
|
1.568 |
2 |
5 |
|
|
1.568 |
3 |
5 |
|
|
1.568 |
4 |
5 |
C4H10O |
Methyl propyl ether |
1.529 |
3 |
4 |
|
|
1.540 |
4 |
5 |
C(CH3)3SH |
2-Propanethiol, 2-methyl- |
1.544 |
1 |
3 |
|
|
1.542 |
1 |
4 |
|
|
1.542 |
1 |
5 |
C4H9SH |
1-Butanethiol |
1.537 |
2 |
3 |
|
|
1.543 |
3 |
4 |
|
|
1.540 |
4 |
5 |
C4F2 |
difluorobutadiyne |
1.363 |
1 |
2 |
|
|
1.211 |
1 |
3 |
|
|
1.211 |
2 |
4 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.337 |
1 |
2 |
C2Br4 |
tetrabromoethene |
1.348 |
1 |
2 |
C3H2O3 |
vinylene carbonate |
1.336 |
5 |
6 |
C6H6 |
Benzene |
1.401 |
1 |
2 |
|
|
1.401 |
1 |
6 |
|
|
1.401 |
2 |
3 |
|
|
1.401 |
3 |
4 |
|
|
1.401 |
4 |
5 |
|
|
1.401 |
5 |
6 |
C6H6 |
Prismane |
1.533 |
1 |
2 |
|
|
1.533 |
1 |
3 |
|
|
1.569 |
1 |
4 |
|
|
1.533 |
2 |
3 |
|
|
1.569 |
2 |
6 |
|
|
1.569 |
3 |
5 |
|
|
1.533 |
4 |
5 |
|
|
1.533 |
4 |
6 |
|
|
1.533 |
5 |
6 |
C6H6 |
Benzvalene |
1.453 |
1 |
2 |
|
|
1.540 |
1 |
3 |
|
|
1.540 |
1 |
4 |
|
|
1.540 |
2 |
3 |
|
|
1.540 |
2 |
4 |
|
|
1.515 |
3 |
5 |
|
|
1.515 |
4 |
6 |
|
|
1.345 |
5 |
6 |
C6H6 |
Dewar Benzene |
1.590 |
1 |
2 |
|
|
1.095 |
1 |
3 |
|
|
1.538 |
1 |
5 |
|
|
1.538 |
1 |
6 |
|
|
1.095 |
2 |
4 |
C6H6 |
1,2,4,5-Hexatetraene |
1.470 |
1 |
2 |
|
|
1.319 |
1 |
3 |
|
|
1.319 |
2 |
4 |
|
|
1.307 |
3 |
5 |
|
|
1.307 |
4 |
6 |
C4H6O2 |
γ–Butyrolactone |
1.534 |
1 |
2 |
|
|
1.540 |
2 |
3 |
|
|
1.545 |
3 |
4 |
C5H6O |
Pentadienal |
1.466 |
1 |
3 |
|
|
1.357 |
3 |
4 |
|
|
1.448 |
4 |
5 |
|
|
1.348 |
5 |
6 |
C4H8O2 |
Ethyl acetate |
1.518 |
1 |
2 |
|
|
1.522 |
5 |
6 |
C5H10O |
3-Pentanone |
1.534 |
2 |
3 |
|
|
1.534 |
2 |
4 |
|
|
1.534 |
3 |
5 |
|
|
1.534 |
4 |
6 |
F2CCCF2 |
tetrafluoroallene |
1.300 |
1 |
2 |
|
|
1.300 |
1 |
3 |
CH(CN)3 |
tricyanomethane |
1.482 |
1 |
3 |
|
|
1.482 |
1 |
4 |
|
|
1.482 |
1 |
5 |
HN=C=C(CN)2 |
Dicyanoketenimine |
1.347 |
1 |
2 |
|
|
1.430 |
1 |
4 |
|
|
1.430 |
1 |
5 |
C5H4O2 |
furfural |
1.374 |
2 |
3 |
|
|
1.424 |
3 |
5 |
|
|
1.380 |
4 |
5 |
|
|
1.457 |
4 |
6 |
C6H12O |
Oxepane |
1.548 |
2 |
3 |
|
|
1.547 |
3 |
4 |
|
|
1.548 |
4 |
5 |
|
|
1.543 |
5 |
6 |
|
|
1.538 |
6 |
7 |
C6H4F2 |
1,4-difluorobenzene |
1.393 |
1 |
3 |
|
|
1.393 |
1 |
4 |
|
|
1.393 |
2 |
5 |
|
|
1.393 |
2 |
6 |
|
|
1.400 |
3 |
6 |
|
|
1.400 |
4 |
5 |
C6H4Cl2 |
1,4-dichlorobenzene |
1.398 |
1 |
3 |
|
|
1.398 |
1 |
4 |
|
|
1.398 |
2 |
5 |
|
|
1.398 |
2 |
6 |
|
|
1.399 |
3 |
6 |
|
|
1.399 |
4 |
5 |
C6H5NO |
nitrosobenzene |
1.407 |
1 |
2 |
|
|
1.404 |
1 |
6 |
|
|
1.392 |
2 |
3 |
|
|
1.407 |
3 |
4 |
|
|
1.401 |
4 |
5 |
|
|
1.397 |
5 |
6 |
C6H5CHO |
benzaldehyde |
1.409 |
1 |
2 |
|
|
1.406 |
1 |
6 |
|
|
1.486 |
1 |
7 |
|
|
1.394 |
2 |
3 |
|
|
1.405 |
3 |
4 |
|
|
1.401 |
4 |
5 |
|
|
1.398 |
5 |
6 |
C8H8 |
cubane |
1.582 |
1 |
2 |
|
|
1.582 |
1 |
3 |
|
|
1.582 |
1 |
5 |
|
|
1.582 |
2 |
4 |
|
|
1.582 |
2 |
6 |
|
|
1.582 |
3 |
4 |
|
|
1.582 |
3 |
7 |
|
|
1.582 |
4 |
8 |
|
|
1.582 |
5 |
6 |
|
|
1.582 |
5 |
7 |
|
|
1.582 |
6 |
8 |
|
|
1.582 |
7 |
8 |
C3F6 |
hexafluoropropene |
1.340 |
1 |
2 |
|
|
1.508 |
2 |
3 |