Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2H2 |
Acetylene |
1.194 |
1 |
2 |
C2H2+ |
acetylene cation |
1.239 |
1 |
2 |
C2H3- |
vinyl anion |
1.350 |
1 |
2 |
C2H3 |
vinyl |
1.302 |
1 |
2 |
C2H3+ |
vinyl cation |
1.216 |
2 |
3 |
C2H4 |
Ethylene |
1.322 |
1 |
2 |
C2H6 |
Ethane |
1.525 |
1 |
2 |
SiC2 |
Silicon dicarbide |
1.258 |
2 |
3 |
HCCO |
ketenyl radical |
1.284 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.188 |
1 |
2 |
HCCF+ |
fluoroacetylene cation |
1.235 |
1 |
2 |
C2H2O |
Oxirene |
1.259 |
2 |
3 |
CH2CO |
Ketene |
1.308 |
1 |
2 |
CH2CO+ |
Ketene cation |
1.383 |
1 |
2 |
CH2CS |
Thioketene |
1.302 |
1 |
2 |
CH3CN |
Acetonitrile |
1.458 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.315 |
1 |
2 |
CH2CHF+ |
fluoroethene cation |
1.405 |
1 |
2 |
C2H3Cl |
Ethene, chloro- |
1.318 |
1 |
2 |
CH3CCH |
propyne |
1.458 |
1 |
2 |
|
|
1.196 |
2 |
3 |
CH2CCH2 |
allene |
1.299 |
1 |
2 |
|
|
1.299 |
1 |
3 |
C3H4 |
cyclopropene |
1.500 |
1 |
2 |
|
|
1.500 |
1 |
3 |
|
|
1.285 |
2 |
3 |
CH3CHO |
Acetaldehyde |
1.500 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.511 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.464 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.461 |
2 |
3 |
C2H5F |
fluoroethane |
1.509 |
1 |
2 |
CH3CH2Cl |
Ethyl chloride |
1.513 |
1 |
2 |
C2H5Br |
Ethyl bromide |
1.512 |
1 |
2 |
C3H6 |
Cyclopropane |
1.499 |
1 |
2 |
|
|
1.499 |
1 |
3 |
|
|
1.499 |
2 |
3 |
CH2CHCH3 |
Propene |
1.496 |
1 |
2 |
|
|
1.324 |
2 |
3 |
CH3CH2OH |
Ethanol |
1.512 |
1 |
2 |
CH3CH2SH |
ethanethiol |
1.520 |
1 |
2 |
C3H8 |
Propane |
1.525 |
1 |
2 |
|
|
1.525 |
1 |
3 |
C4 |
Carbon tetramer |
1.284 |
1 |
2 |
|
|
1.304 |
1 |
3 |
|
|
1.304 |
2 |
4 |
C4+ |
Carbon tetramer cation |
1.249 |
1 |
2 |
|
|
1.366 |
1 |
3 |
|
|
1.366 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.286 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.523 |
1 |
2 |
C2H2O2+ |
Ethanedial cation |
1.884 |
1 |
2 |
C3H2O |
Propadienal |
1.315 |
1 |
2 |
|
|
1.288 |
2 |
3 |
HOCH2CN |
cyanomethanol |
1.476 |
1 |
2 |
C2H3NO |
Nitrosoethylene |
1.325 |
1 |
2 |
CH2ClCHO |
chloroacetaldehyde |
1.515 |
1 |
2 |
CH3COOH |
Acetic acid |
1.500 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.475 |
1 |
2 |
|
|
1.327 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.504 |
1 |
2 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
1.501 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.502 |
1 |
2 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
1.511 |
1 |
2 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
1.513 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.506 |
1 |
2 |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.509 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.531 |
1 |
2 |
|
|
1.463 |
2 |
3 |
CH2FCH2OH |
2-fluoroethanol |
1.507 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.493 |
1 |
2 |
|
|
1.322 |
2 |
3 |
C4H6 |
1-Methylcyclopropene |
1.501 |
2 |
3 |
|
|
1.088 |
2 |
6 |
|
|
2.248 |
3 |
6 |
|
|
3.311 |
3 |
10 |
H2NCHCHNH2 |
diaminoethylene |
1.329 |
1 |
2 |
CH3COCH3 |
Acetone |
1.511 |
1 |
3 |
|
|
1.511 |
1 |
4 |
C3H6S |
Thietane |
1.537 |
2 |
4 |
|
|
1.537 |
3 |
4 |
CH2FCH2CH3 |
1-Fluoropropane |
1.511 |
1 |
2 |
|
|
1.524 |
2 |
3 |
CH3CHClCH3 |
Propane, 2-chloro- |
1.516 |
2 |
3 |
|
|
1.516 |
2 |
4 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
1.515 |
1 |
2 |
|
|
1.526 |
2 |
3 |
CH2CHCH2CH3 |
1-Butene |
1.530 |
1 |
2 |
|
|
1.498 |
2 |
3 |
|
|
1.324 |
3 |
4 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.521 |
1 |
2 |
|
|
1.516 |
1 |
3 |
C3H7OH |
1-Propanol |
1.524 |
1 |
2 |
|
|
1.516 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.272 |
1 |
2 |
|
|
1.272 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.521 |
1 |
2 |
C2H2N2O |
Furazan |
1.421 |
4 |
5 |
C3H3NO |
Isoxazole |
1.421 |
1 |
2 |
|
|
1.350 |
1 |
3 |
C3H3NS |
Thiazole |
1.358 |
3 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.510 |
1 |
2 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
1.515 |
1 |
2 |
C3H4N2 |
1H-Imidazole |
1.364 |
3 |
5 |
C4H4O |
Furan |
1.351 |
2 |
4 |
|
|
1.351 |
3 |
5 |
|
|
1.433 |
4 |
5 |
C4H4O+ |
Furan cation |
1.410 |
2 |
4 |
|
|
1.374 |
4 |
5 |
|
|
1.410 |
3 |
5 |
C4H5N |
Pyrrole |
1.370 |
3 |
5 |
|
|
1.420 |
5 |
6 |
|
|
1.370 |
4 |
6 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
1.328 |
1 |
2 |
|
|
1.461 |
2 |
3 |
|
|
1.327 |
3 |
4 |
CH2FCH2CH2F |
1,3-difluoropropane |
1.513 |
1 |
2 |
|
|
1.513 |
1 |
3 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
1.515 |
1 |
4 |
|
|
1.515 |
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 |
1.514 |
3 |
4 |
|
|
1.524 |
4 |
5 |
C4H9SH |
1-Butanethiol |
1.522 |
2 |
3 |
|
|
1.526 |
3 |
4 |
|
|
1.524 |
4 |
5 |
C4F2 |
difluorobutadiyne |
1.376 |
1 |
2 |
|
|
1.193 |
1 |
3 |
|
|
1.193 |
2 |
4 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.320 |
1 |
2 |
C2Br4 |
tetrabromoethene |
1.333 |
1 |
2 |
CHFClCHFCl |
1,2-dichloro-1,2-difluoroethane RR |
1.524 |
1 |
2 |
CHFClCHClF |
ethane, 1,2-dichloro-1,2-difluoro- |
1.522 |
1 |
2 |
C6H6 |
Benzene |
1.388 |
1 |
2 |
|
|
1.388 |
2 |
3 |
|
|
1.388 |
3 |
4 |
|
|
1.388 |
4 |
5 |
|
|
1.388 |
1 |
6 |
|
|
1.388 |
5 |
6 |
C6H6 |
Dewar Benzene |
1.563 |
1 |
2 |
|
|
1.087 |
1 |
3 |
|
|
1.087 |
2 |
4 |
|
|
1.522 |
1 |
5 |
|
|
1.522 |
1 |
6 |
C4H8O2 |
Ethyl acetate |
1.503 |
1 |
2 |
|
|
1.510 |
5 |
6 |
CH(CN)3 |
tricyanomethane |
1.472 |
1 |
3 |
|
|
1.472 |
1 |
4 |
|
|
1.472 |
1 |
5 |
HN=C=C(CN)2 |
Dicyanoketenimine |
1.333 |
1 |
2 |
|
|
1.427 |
1 |
4 |
|
|
1.427 |
1 |
5 |
CF3CHF2 |
pentafluoroethane |
1.531 |
1 |
2 |
C5H4O2 |
furfural |
1.358 |
2 |
3 |
|
|
1.421 |
3 |
5 |
|
|
1.360 |
4 |
5 |
|
|
1.459 |
4 |
6 |
C6H12O |
Oxepane |
1.530 |
2 |
3 |
|
|
1.532 |
3 |
4 |
|
|
1.532 |
4 |
5 |
|
|
1.527 |
5 |
6 |
|
|
1.523 |
6 |
7 |
C2Cl6 |
hexachloroethane |
1.579 |
1 |
2 |
C6H4F2 |
1,4-difluorobenzene |
1.381 |
1 |
3 |
|
|
1.381 |
1 |
4 |
|
|
1.387 |
4 |
5 |
|
|
1.381 |
2 |
5 |
|
|
1.381 |
2 |
6 |
|
|
1.387 |
3 |
6 |
C6H5NO |
nitrosobenzene |
1.391 |
1 |
2 |
|
|
1.382 |
2 |
3 |
|
|
1.394 |
3 |
4 |
|
|
1.388 |
4 |
5 |
|
|
1.388 |
5 |
6 |
|
|
1.386 |
1 |
6 |
C6H5CHO |
benzaldehyde |
1.393 |
1 |
2 |
|
|
1.383 |
2 |
3 |
|
|
1.392 |
3 |
4 |
|
|
1.388 |
4 |
5 |
|
|
1.387 |
5 |
6 |
|
|
1.390 |
1 |
6 |
|
|
1.482 |
1 |
7 |
C8H8 |
cubane |
1.561 |
1 |
2 |
|
|
1.561 |
1 |
3 |
|
|
1.561 |
2 |
4 |
|
|
1.561 |
3 |
4 |
|
|
1.561 |
1 |
5 |
|
|
1.561 |
2 |
6 |
|
|
1.561 |
5 |
6 |
|
|
1.561 |
5 |
7 |
|
|
1.561 |
3 |
7 |
|
|
1.561 |
4 |
8 |
|
|
1.561 |
6 |
8 |
|
|
1.561 |
7 |
8 |
C13H10 |
Fluorene |
1.509 |
1 |
2 |
|
|
1.509 |
1 |
3 |
|
|
1.400 |
2 |
4 |
|
|
1.400 |
3 |
5 |
|
|
1.467 |
4 |
5 |
|
|
2.386 |
1 |
5 |
|
|
1.383 |
2 |
6 |
|
|
1.383 |
3 |
7 |
|
|
1.391 |
6 |
8 |
|
|
1.391 |
7 |
9 |
|
|
1.392 |
8 |
10 |
|
|
1.392 |
9 |
11 |
|
|
1.388 |
10 |
12 |
|
|
1.388 |
4 |
12 |
|
|
1.388 |
5 |
13 |
|
|
1.388 |
11 |
13 |