Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2H- |
Ethynyl anion |
1.238 |
1 |
2 |
HCCH- |
acetylene anion |
1.295 |
1 |
2 |
C2H2 |
Acetylene |
1.195 |
1 |
2 |
C2H2+ |
acetylene cation |
1.241 |
1 |
2 |
H2CC- |
vinylidene anion |
1.334 |
1 |
2 |
C2H3 |
vinyl |
1.301 |
1 |
2 |
C2H3+ |
vinyl cation |
1.217 |
2 |
3 |
C2H4 |
Ethylene |
1.322 |
1 |
2 |
C2H4+ |
Ethylene cation |
1.386 |
1 |
2 |
C2H5 |
Ethyl radical |
1.479 |
1 |
2 |
C2H6 |
Ethane |
1.520 |
1 |
2 |
C3 |
carbon trimer |
1.287 |
1 |
2 |
|
|
1.287 |
1 |
3 |
SiC2 |
Silicon dicarbide |
1.261 |
2 |
3 |
HCCO |
ketenyl radical |
1.287 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.190 |
1 |
2 |
HCCBr |
bromoacetylene |
1.198 |
1 |
2 |
C2H2O |
Oxirene |
1.258 |
2 |
3 |
CH2CO |
Ketene |
1.306 |
1 |
2 |
CH2CS |
Thioketene |
1.302 |
1 |
2 |
CH3CN- |
acetonitrile anion |
1.454 |
1 |
2 |
CH3CN |
Acetonitrile |
1.450 |
1 |
2 |
CHNCH2 |
2H-Azirine |
1.424 |
2 |
3 |
HCNCH2+ |
2H-Azirine cation |
1.689 |
2 |
3 |
CHNHCH |
1H-Azirine |
1.268 |
2 |
3 |
H2CCNH |
Ethenimine |
1.304 |
1 |
2 |
HCCNH2 |
Ethynamine |
1.200 |
1 |
2 |
CH2COH+ |
ketene, protonated |
1.268 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.315 |
1 |
2 |
CH3CCH |
propyne |
1.450 |
1 |
2 |
|
|
1.198 |
2 |
3 |
CH2CCH2 |
allene |
1.298 |
1 |
2 |
|
|
1.298 |
1 |
3 |
C3H4 |
cyclopropene |
1.499 |
1 |
2 |
|
|
1.499 |
1 |
3 |
|
|
1.286 |
2 |
3 |
CH3CHO |
Acetaldehyde |
1.495 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.494 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.458 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.456 |
2 |
3 |
C2H4S |
Thiirane |
1.476 |
2 |
3 |
CH2CHSH |
Ethenethiol |
1.326 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
1.483 |
1 |
2 |
CH2CH2Cl |
2-chloroethyl radical |
1.459 |
1 |
2 |
CHClCH3 |
1-chloroethyl radical |
1.475 |
1 |
2 |
C3H5 |
Allyl radical |
1.378 |
1 |
3 |
|
|
1.378 |
1 |
4 |
C2H5Br |
Ethyl bromide |
1.507 |
1 |
2 |
C3H6 |
Cyclopropane |
1.498 |
1 |
2 |
|
|
1.498 |
1 |
3 |
|
|
1.498 |
2 |
3 |
CH2CHCH3 |
Propene |
1.491 |
1 |
2 |
|
|
1.325 |
2 |
3 |
C2H6N+ |
aziridine, protonated |
1.468 |
2 |
3 |
CH3CH2OH |
Ethanol |
1.508 |
1 |
2 |
CH3CH2SH |
ethanethiol |
1.515 |
1 |
2 |
CH3CHCH3 |
Isopropyl radical |
1.482 |
1 |
2 |
|
|
1.482 |
1 |
3 |
CH3CHCH3+ |
Isopropyl cation |
1.428 |
1 |
3 |
|
|
1.428 |
1 |
4 |
C3H7 |
n-Propyl radical |
1.482 |
1 |
2 |
|
|
1.522 |
2 |
3 |
C3H8 |
Propane |
1.521 |
1 |
2 |
|
|
1.521 |
1 |
3 |
C4 |
Carbon tetramer |
1.283 |
1 |
2 |
|
|
1.305 |
1 |
3 |
|
|
1.305 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.288 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.519 |
1 |
2 |
C3H2O |
Propadienal |
1.317 |
1 |
2 |
|
|
1.289 |
2 |
3 |
CHFCHClz |
(Z)-1-Chloro-2-fluoroethene |
1.320 |
1 |
2 |
CHFCHCl |
(E)-1-chloro-2-fluoroethene |
1.319 |
1 |
2 |
C2H2ClF |
1-chloro-1-fluoroethylene |
1.317 |
1 |
2 |
CHBrCHBr |
Ethene, 1,2-dibromo-, (Z)- |
1.321 |
1 |
2 |
HOCH2CN |
cyanomethanol |
1.467 |
1 |
2 |
C2H3NO |
Nitrosoethylene |
1.328 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.467 |
1 |
2 |
|
|
1.329 |
2 |
3 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
1.498 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.498 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.501 |
1 |
2 |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.503 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.528 |
1 |
2 |
|
|
1.455 |
2 |
3 |
CH3C(OH)=NH |
Ethaninidic acid |
1.494 |
1 |
2 |
CH3CSNH2 |
Ethanethioamide |
1.500 |
1 |
3 |
CH2FCH2OH |
2-fluoroethanol |
1.504 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.487 |
1 |
2 |
|
|
1.323 |
2 |
3 |
C4H6 |
1-Methylcyclopropene |
1.499 |
2 |
3 |
|
|
1.090 |
2 |
6 |
|
|
2.250 |
3 |
6 |
|
|
3.311 |
3 |
10 |
H2NCHCHNH2 |
diaminoethylene |
1.331 |
1 |
2 |
CH3COCH3 |
Acetone |
1.507 |
1 |
3 |
|
|
1.507 |
1 |
4 |
CH3CH2CHO |
Propanal |
1.515 |
1 |
2 |
|
|
1.499 |
2 |
3 |
C3H6O |
Acetone enol |
1.488 |
1 |
2 |
|
|
1.330 |
2 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
1.509 |
1 |
4 |
|
|
1.509 |
1 |
5 |
CH2FCH2CH3 |
1-Fluoropropane |
1.508 |
1 |
2 |
|
|
1.520 |
2 |
3 |
CH3CHClCH3 |
Propane, 2-chloro- |
1.512 |
2 |
3 |
|
|
1.512 |
2 |
4 |
CH2CHCH2CH3 |
1-Butene |
1.527 |
1 |
2 |
|
|
1.494 |
2 |
3 |
|
|
1.325 |
3 |
4 |
C3H7OH |
1-Propanol |
1.520 |
1 |
2 |
|
|
1.513 |
2 |
3 |
NH2CH2CH2CH3 |
1-Propanamine |
1.521 |
1 |
2 |
|
|
1.525 |
2 |
3 |
CH3CH2CH2CH3 |
Butane |
1.522 |
1 |
2 |
|
|
1.520 |
1 |
3 |
|
|
1.520 |
2 |
4 |
C3O2 |
Carbon suboxide |
1.270 |
1 |
2 |
|
|
1.270 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.524 |
1 |
2 |
CH2ClCCCl |
1,3-dichloropropyne |
1.198 |
1 |
2 |
|
|
1.441 |
2 |
3 |
CHCl2CCH |
3,3-dichloropropyne |
1.196 |
1 |
2 |
|
|
1.440 |
2 |
3 |
C2H2N2O |
Furazan |
1.413 |
4 |
5 |
C3H3NO |
Isoxazole |
1.415 |
1 |
2 |
|
|
1.351 |
1 |
3 |
C3H3NS |
Thiazole |
1.360 |
3 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.510 |
1 |
2 |
C5H4 |
pentatetraene |
1.271 |
1 |
2 |
|
|
1.271 |
1 |
3 |
|
|
1.305 |
2 |
4 |
|
|
1.305 |
3 |
5 |
C3H4N2 |
2H-Imidazole |
1.447 |
4 |
5 |
C4H4O |
Furan |
1.352 |
2 |
4 |
|
|
1.352 |
3 |
5 |
|
|
1.427 |
4 |
5 |
CH3COCCH |
3-butyn-2-one |
1.501 |
1 |
2 |
|
|
1.454 |
2 |
4 |
|
|
1.200 |
4 |
5 |
C4H4Se |
selenophene |
1.356 |
2 |
4 |
|
|
1.356 |
3 |
5 |
|
|
1.423 |
4 |
5 |
C4H5N |
Pyrrole |
1.370 |
3 |
5 |
|
|
1.370 |
4 |
6 |
|
|
1.417 |
5 |
6 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
1.330 |
1 |
2 |
|
|
1.453 |
2 |
3 |
|
|
1.329 |
3 |
4 |
C5H6 |
Propellane |
1.508 |
1 |
2 |
|
|
1.508 |
1 |
5 |
|
|
1.508 |
2 |
3 |
|
|
1.557 |
2 |
5 |
|
|
2.237 |
3 |
4 |
|
|
1.508 |
3 |
5 |
|
|
1.508 |
4 |
5 |
HCOOC2H5 |
Ethyl formate |
1.505 |
1 |
2 |
CH2FCH2CH2F |
1,3-difluoropropane |
1.509 |
1 |
2 |
|
|
1.509 |
1 |
3 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
1.511 |
1 |
4 |
|
|
1.511 |
1 |
5 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.546 |
1 |
2 |
|
|
1.546 |
1 |
3 |
|
|
1.546 |
1 |
4 |
|
|
1.546 |
2 |
5 |
|
|
1.546 |
3 |
5 |
|
|
1.546 |
4 |
5 |
C4H10O |
Methyl propyl ether |
1.512 |
3 |
4 |
|
|
1.520 |
4 |
5 |
C(CH3)3SH |
2-Propanethiol, 2-methyl- |
1.526 |
1 |
3 |
|
|
1.523 |
1 |
4 |
|
|
1.523 |
1 |
5 |
C4H9SH |
1-Butanethiol |
1.519 |
2 |
3 |
|
|
1.523 |
3 |
4 |
|
|
1.521 |
4 |
5 |
C4F2 |
difluorobutadiyne |
1.364 |
1 |
2 |
|
|
1.196 |
1 |
3 |
|
|
1.196 |
2 |
4 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.323 |
1 |
2 |
C2Br4 |
tetrabromoethene |
1.336 |
1 |
2 |
C3H2O3 |
vinylene carbonate |
1.323 |
5 |
6 |
C6H6 |
Benzene |
1.387 |
1 |
2 |
|
|
1.387 |
1 |
6 |
|
|
1.387 |
2 |
3 |
|
|
1.387 |
3 |
4 |
|
|
1.387 |
4 |
5 |
|
|
1.387 |
5 |
6 |
C6H6 |
Prismane |
1.512 |
1 |
2 |
|
|
1.512 |
1 |
3 |
|
|
1.548 |
1 |
4 |
|
|
1.512 |
2 |
3 |
|
|
1.548 |
2 |
6 |
|
|
1.548 |
3 |
5 |
|
|
1.512 |
4 |
5 |
|
|
1.512 |
4 |
6 |
|
|
1.512 |
5 |
6 |
C6H6 |
Benzvalene |
1.439 |
1 |
2 |
|
|
1.517 |
1 |
3 |
|
|
1.517 |
1 |
4 |
|
|
1.517 |
2 |
3 |
|
|
1.517 |
2 |
4 |
|
|
1.501 |
3 |
5 |
|
|
1.501 |
4 |
6 |
|
|
1.331 |
5 |
6 |
C6H6 |
Dewar Benzene |
1.563 |
1 |
2 |
|
|
1.088 |
1 |
3 |
|
|
1.519 |
1 |
5 |
|
|
1.519 |
1 |
6 |
|
|
1.088 |
2 |
4 |
C6H6 |
1,2,4,5-Hexatetraene |
1.458 |
1 |
2 |
|
|
1.307 |
1 |
3 |
|
|
1.307 |
2 |
4 |
|
|
1.297 |
3 |
5 |
|
|
1.297 |
4 |
6 |
C4H6O2 |
γ–Butyrolactone |
1.515 |
1 |
2 |
|
|
1.520 |
2 |
3 |
|
|
1.526 |
3 |
4 |
C5H6O |
Pentadienal |
1.458 |
1 |
3 |
|
|
1.340 |
3 |
4 |
|
|
1.442 |
4 |
5 |
|
|
1.333 |
5 |
6 |
C4H8O2 |
Ethyl acetate |
1.499 |
1 |
2 |
|
|
1.506 |
5 |
6 |
C5H10O |
3-Pentanone |
1.513 |
2 |
3 |
|
|
1.513 |
2 |
4 |
|
|
1.515 |
3 |
5 |
|
|
1.515 |
4 |
6 |
F2CCCF2 |
tetrafluoroallene |
1.291 |
1 |
2 |
|
|
1.291 |
1 |
3 |
CH(CN)3 |
tricyanomethane |
1.467 |
1 |
3 |
|
|
1.467 |
1 |
4 |
|
|
1.467 |
1 |
5 |
HN=C=C(CN)2 |
Dicyanoketenimine |
1.334 |
1 |
2 |
|
|
1.421 |
1 |
4 |
|
|
1.421 |
1 |
5 |
C5H4O2 |
furfural |
1.360 |
2 |
3 |
|
|
1.414 |
3 |
5 |
|
|
1.364 |
4 |
5 |
|
|
1.450 |
4 |
6 |
C7H7+ |
cycloheptatrienyl cation |
1.389 |
1 |
2 |
|
|
1.389 |
1 |
7 |
|
|
1.389 |
2 |
3 |
|
|
1.389 |
3 |
4 |
|
|
1.389 |
4 |
5 |
|
|
1.389 |
5 |
6 |
|
|
1.389 |
6 |
7 |
C6H12O |
Oxepane |
1.527 |
2 |
3 |
|
|
1.527 |
3 |
4 |
|
|
1.528 |
4 |
5 |
|
|
1.524 |
5 |
6 |
|
|
1.520 |
6 |
7 |
C6H4F2 |
1,4-difluorobenzene |
1.380 |
1 |
3 |
|
|
1.380 |
1 |
4 |
|
|
1.380 |
2 |
5 |
|
|
1.380 |
2 |
6 |
|
|
1.386 |
3 |
6 |
|
|
1.386 |
4 |
5 |
C6H4Cl2 |
1,4-dichlorobenzene |
1.385 |
1 |
3 |
|
|
1.385 |
1 |
4 |
|
|
1.385 |
2 |
5 |
|
|
1.385 |
2 |
6 |
|
|
1.385 |
3 |
6 |
|
|
1.385 |
4 |
5 |
C6H5NO |
nitrosobenzene |
1.392 |
1 |
2 |
|
|
1.388 |
1 |
6 |
|
|
1.380 |
2 |
3 |
|
|
1.393 |
3 |
4 |
|
|
1.387 |
4 |
5 |
|
|
1.385 |
5 |
6 |
C6H5CHO |
benzaldehyde |
1.393 |
1 |
2 |
|
|
1.391 |
1 |
6 |
|
|
1.474 |
1 |
7 |
|
|
1.381 |
2 |
3 |
|
|
1.391 |
3 |
4 |
|
|
1.387 |
4 |
5 |
|
|
1.385 |
5 |
6 |
C8H8 |
cubane |
1.560 |
1 |
2 |
|
|
1.560 |
1 |
3 |
|
|
1.560 |
1 |
5 |
|
|
1.560 |
2 |
4 |
|
|
1.560 |
2 |
6 |
|
|
1.560 |
3 |
4 |
|
|
1.560 |
3 |
7 |
|
|
1.560 |
4 |
8 |
|
|
1.560 |
5 |
6 |
|
|
1.560 |
5 |
7 |
|
|
1.560 |
6 |
8 |
|
|
1.560 |
7 |
8 |
C3F6 |
hexafluoropropene |
1.325 |
1 |
2 |
|
|
1.497 |
2 |
3 |