Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2H2 |
Acetylene |
1.217 |
1 |
2 |
C2H2+ |
acetylene cation |
1.261 |
1 |
2 |
C2H3+ |
vinyl cation |
1.268 |
2 |
3 |
C2H4 |
Ethylene |
1.337 |
1 |
2 |
C2H6 |
Ethane |
1.528 |
1 |
2 |
SiC2 |
Silicon dicarbide |
1.285 |
2 |
3 |
HCCO |
ketenyl radical |
1.314 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.211 |
1 |
2 |
C2H2O |
Oxirene |
1.278 |
2 |
3 |
CH2CO |
Ketene |
1.323 |
1 |
2 |
CH2CO+ |
Ketene cation |
1.393 |
1 |
2 |
CH2CS |
Thioketene |
1.319 |
1 |
2 |
CH3CN- |
acetonitrile anion |
1.586 |
1 |
2 |
CH3CN |
Acetonitrile |
1.464 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.330 |
1 |
2 |
CH2CHF+ |
fluoroethene cation |
1.413 |
1 |
2 |
C2H3Cl |
Ethene, chloro- |
1.334 |
1 |
2 |
CH3CCH |
propyne |
1.464 |
1 |
2 |
|
|
1.219 |
2 |
3 |
CH2CCH2 |
allene |
1.314 |
1 |
2 |
|
|
1.314 |
1 |
3 |
C3H4 |
cyclopropene |
1.515 |
1 |
2 |
|
|
1.515 |
1 |
3 |
|
|
1.305 |
2 |
3 |
CH3CHO |
Acetaldehyde |
1.506 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.513 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.470 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.465 |
2 |
3 |
CH3CH2Cl |
Ethyl chloride |
1.517 |
1 |
2 |
C2H5Br |
Ethyl bromide |
1.517 |
1 |
2 |
C3H6 |
Cyclopropane |
1.511 |
1 |
2 |
|
|
1.511 |
1 |
3 |
|
|
1.511 |
2 |
3 |
CH2CHCH3 |
Propene |
1.501 |
1 |
2 |
|
|
1.340 |
2 |
3 |
CH3CH2SH |
ethanethiol |
1.524 |
1 |
2 |
C3H8 |
Propane |
1.529 |
1 |
2 |
|
|
1.529 |
1 |
3 |
C4 |
Carbon tetramer |
1.302 |
1 |
2 |
|
|
1.321 |
1 |
3 |
|
|
1.321 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.319 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.522 |
1 |
2 |
C3H2O |
Propadienal |
1.339 |
1 |
2 |
|
|
1.319 |
2 |
3 |
HOCH2CN |
cyanomethanol |
1.480 |
1 |
2 |
C2H3NO |
Nitrosoethylene |
1.342 |
1 |
2 |
CH2FCHO |
Fluoroacetaldehyde |
1.517 |
1 |
2 |
CH2ClCHO |
chloroacetaldehyde |
1.519 |
1 |
2 |
CH3COOH |
Acetic acid |
1.506 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.477 |
1 |
2 |
|
|
1.343 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.509 |
1 |
2 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
1.504 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.505 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.512 |
1 |
2 |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.514 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.535 |
1 |
2 |
|
|
1.470 |
2 |
3 |
CH3CHNOH |
Acetaldoxime |
1.498 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.512 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.498 |
1 |
2 |
|
|
1.337 |
2 |
3 |
CH3CHCHF |
trans-1-Fluoro-1-propene |
1.500 |
1 |
2 |
|
|
1.333 |
2 |
3 |
C4H6 |
1-Methylcyclopropene |
1.516 |
2 |
3 |
|
|
1.100 |
2 |
6 |
|
|
2.272 |
3 |
6 |
|
|
3.346 |
3 |
10 |
CH3COCH3 |
Acetone |
1.518 |
1 |
3 |
|
|
1.518 |
1 |
4 |
C3H6S |
Thietane |
1.542 |
2 |
4 |
|
|
1.542 |
3 |
4 |
CH2FCH2CH3 |
1-Fluoropropane |
1.516 |
1 |
2 |
|
|
1.528 |
2 |
3 |
CH3CHClCH3 |
Propane, 2-chloro- |
1.520 |
2 |
3 |
|
|
1.520 |
2 |
4 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
1.521 |
1 |
2 |
|
|
1.530 |
2 |
3 |
C4H8 |
cyclobutane |
1.552 |
1 |
3 |
|
|
1.552 |
1 |
4 |
|
|
1.552 |
2 |
3 |
|
|
1.552 |
2 |
4 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.526 |
1 |
2 |
|
|
1.521 |
1 |
3 |
C3H7OH |
1-Propanol |
1.528 |
1 |
2 |
|
|
1.521 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.285 |
1 |
2 |
|
|
1.285 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.526 |
1 |
2 |
C2H2N2O |
Furazan |
1.422 |
4 |
5 |
C3H3NO |
Isoxazole |
1.425 |
1 |
2 |
|
|
1.366 |
1 |
3 |
C3H3NS |
Thiazole |
1.373 |
3 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.512 |
1 |
2 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
1.520 |
1 |
2 |
C3H4N2 |
1H-Imidazole |
1.379 |
3 |
5 |
C4H4O |
Furan |
1.367 |
2 |
4 |
|
|
1.367 |
3 |
5 |
|
|
1.438 |
4 |
5 |
C4H5N |
Pyrrole |
1.385 |
3 |
5 |
|
|
1.385 |
4 |
6 |
|
|
1.428 |
5 |
6 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
1.344 |
1 |
2 |
|
|
1.464 |
2 |
3 |
|
|
1.343 |
3 |
4 |
CH2FCH2CH2F |
1,3-difluoropropane |
1.517 |
1 |
2 |
|
|
1.517 |
1 |
3 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
1.520 |
1 |
4 |
|
|
1.520 |
1 |
5 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.558 |
1 |
2 |
|
|
1.558 |
1 |
3 |
|
|
1.558 |
1 |
4 |
|
|
1.558 |
2 |
5 |
|
|
1.558 |
3 |
5 |
|
|
1.558 |
4 |
5 |
NH(C2H5)2 |
diethylamine |
1.524 |
2 |
4 |
|
|
1.524 |
3 |
5 |
C4F2 |
difluorobutadiyne |
1.377 |
1 |
2 |
|
|
1.216 |
1 |
3 |
|
|
1.216 |
2 |
4 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.334 |
1 |
2 |
C2Br4 |
tetrabromoethene |
1.353 |
1 |
2 |
CHCl2CHCl2 |
Ethane, 1,1,2,2-tetrachloro- |
1.536 |
1 |
2 |
CH2ClCCl3 |
1,1,1,2-tetrachloroethane |
1.531 |
1 |
2 |
CHFClCHFCl |
1,2-dichloro-1,2-difluoroethane RR |
1.528 |
1 |
2 |
CHFClCHClF |
ethane, 1,2-dichloro-1,2-difluoro- |
1.526 |
1 |
2 |
C6H6 |
Benzene |
1.400 |
1 |
2 |
|
|
1.400 |
1 |
6 |
|
|
1.400 |
2 |
3 |
|
|
1.400 |
3 |
4 |
|
|
1.400 |
4 |
5 |
|
|
1.400 |
5 |
6 |
C6H6 |
Dewar Benzene |
1.578 |
1 |
2 |
|
|
1.099 |
1 |
3 |
|
|
1.531 |
1 |
5 |
|
|
1.531 |
1 |
6 |
|
|
1.099 |
2 |
4 |
C4H8O2 |
Ethyl acetate |
1.508 |
1 |
2 |
|
|
1.514 |
5 |
6 |
C6H10 |
3-Hexyne |
1.222 |
1 |
2 |
|
|
1.468 |
1 |
3 |
|
|
1.468 |
2 |
4 |
|
|
1.536 |
3 |
5 |
|
|
1.536 |
4 |
6 |
CH(CN)3 |
tricyanomethane |
1.479 |
1 |
3 |
|
|
1.479 |
1 |
4 |
|
|
1.479 |
1 |
5 |
HN=C=C(CN)2 |
Dicyanoketenimine |
1.348 |
1 |
2 |
|
|
1.434 |
1 |
4 |
|
|
1.434 |
1 |
5 |
CHCl2CClF2 |
Ethane, 1,2,2-trichloro-1,1-difluoro- |
1.542 |
1 |
2 |
C5H4O2 |
furfural |
1.374 |
2 |
3 |
|
|
1.426 |
3 |
5 |
|
|
1.377 |
4 |
5 |
|
|
1.460 |
4 |
6 |
C6H12O |
Oxepane |
1.537 |
2 |
3 |
|
|
1.536 |
3 |
4 |
|
|
1.537 |
4 |
5 |
|
|
1.533 |
5 |
6 |
|
|
1.528 |
6 |
7 |
C2Cl6 |
hexachloroethane |
1.587 |
1 |
2 |
C6H4F2 |
1,4-difluorobenzene |
1.393 |
1 |
3 |
|
|
1.393 |
1 |
4 |
|
|
1.393 |
2 |
5 |
|
|
1.393 |
2 |
6 |
|
|
1.399 |
3 |
6 |
|
|
1.399 |
4 |
5 |
C6H5CHO |
benzaldehyde |
1.406 |
1 |
2 |
|
|
1.403 |
1 |
6 |
|
|
1.484 |
1 |
7 |
|
|
1.395 |
2 |
3 |
|
|
1.404 |
3 |
4 |
|
|
1.400 |
4 |
5 |
|
|
1.399 |
5 |
6 |
C8H8 |
cubane |
1.573 |
1 |
2 |
|
|
1.573 |
1 |
3 |
|
|
1.573 |
1 |
5 |
|
|
1.573 |
2 |
4 |
|
|
1.573 |
2 |
6 |
|
|
1.573 |
3 |
4 |
|
|
1.573 |
3 |
7 |
|
|
1.573 |
4 |
8 |
|
|
1.573 |
5 |
6 |
|
|
1.573 |
5 |
7 |
|
|
1.573 |
6 |
8 |
|
|
1.573 |
7 |
8 |
C10H8 |
naphthalene |
1.381 |
1 |
2 |
|
|
1.424 |
1 |
9 |
|
|
1.420 |
2 |
3 |
|
|
1.381 |
3 |
4 |
|
|
1.424 |
4 |
10 |
|
|
1.381 |
5 |
6 |
|
|
1.424 |
5 |
10 |
|
|
1.420 |
6 |
7 |
|
|
1.381 |
7 |
8 |
|
|
1.424 |
8 |
9 |
|
|
1.435 |
9 |
10 |
C10H10 |
bullvalene |
1.519 |
1 |
3 |
|
|
1.519 |
1 |
4 |
|
|
1.519 |
1 |
5 |
|
|
1.349 |
3 |
6 |
|
|
1.349 |
4 |
7 |
|
|
1.349 |
5 |
8 |
|
|
1.475 |
6 |
9 |
|
|
1.475 |
7 |
10 |
|
|
1.475 |
8 |
11 |
|
|
1.538 |
9 |
10 |
|
|
1.538 |
9 |
11 |
|
|
1.538 |
10 |
11 |
C13H10 |
Fluorene |
1.515 |
1 |
2 |
|
|
1.515 |
1 |
3 |
|
|
2.401 |
1 |
5 |
|
|
1.413 |
2 |
4 |
|
|
1.395 |
2 |
6 |
|
|
1.413 |
3 |
5 |
|
|
1.395 |
3 |
7 |
|
|
1.471 |
4 |
5 |
|
|
1.401 |
4 |
12 |
|
|
1.401 |
5 |
13 |
|
|
1.403 |
6 |
8 |
|
|
1.403 |
7 |
9 |
|
|
1.404 |
8 |
10 |
|
|
1.404 |
9 |
11 |
|
|
1.400 |
10 |
12 |
|
|
1.400 |
11 |
13 |