Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2H2 |
Acetylene |
1.205 |
1 |
2 |
C2H2+ |
acetylene cation |
1.252 |
1 |
2 |
C2H3+ |
vinyl cation |
1.226 |
2 |
3 |
C2H4 |
Ethylene |
1.331 |
1 |
2 |
C2H6 |
Ethane |
1.531 |
1 |
2 |
SiC2 |
Silicon dicarbide |
1.272 |
2 |
3 |
HCCO |
ketenyl radical |
1.302 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.200 |
1 |
2 |
HCCF+ |
fluoroacetylene cation |
1.247 |
1 |
2 |
C2H2O |
Oxirene |
1.269 |
2 |
3 |
CH2CO |
Ketene |
1.314 |
1 |
2 |
CH2CO+ |
Ketene cation |
1.378 |
1 |
2 |
CH2CS |
Thioketene |
1.311 |
1 |
2 |
CH3CN |
Acetonitrile |
1.457 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.325 |
1 |
2 |
CH2CHF+ |
fluoroethene cation |
1.412 |
1 |
2 |
C2H3Cl |
Ethene, chloro- |
1.327 |
1 |
2 |
CH3CCH |
propyne |
1.455 |
1 |
2 |
|
|
1.208 |
2 |
3 |
CH2CCH2 |
allene |
1.306 |
1 |
2 |
|
|
1.306 |
1 |
3 |
C3H4 |
cyclopropene |
1.506 |
1 |
2 |
|
|
1.506 |
1 |
3 |
|
|
1.295 |
2 |
3 |
CH3CHO |
Acetaldehyde |
1.505 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.521 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.467 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.469 |
2 |
3 |
C2H5F |
fluoroethane |
1.514 |
1 |
2 |
CH3CH2Cl |
Ethyl chloride |
1.515 |
1 |
2 |
C2H5Br |
Ethyl bromide |
1.514 |
1 |
2 |
C3H6 |
Cyclopropane |
1.506 |
1 |
2 |
|
|
1.506 |
1 |
3 |
|
|
1.506 |
2 |
3 |
CH2CHCH3 |
Propene |
1.499 |
1 |
2 |
|
|
1.334 |
2 |
3 |
CH3CH2OH |
Ethanol |
1.518 |
1 |
2 |
CH3CH2SH |
ethanethiol |
1.524 |
1 |
2 |
C3H8 |
Propane |
1.531 |
1 |
2 |
|
|
1.531 |
1 |
3 |
C4 |
Carbon tetramer |
1.294 |
1 |
2 |
|
|
1.316 |
1 |
3 |
|
|
1.316 |
2 |
4 |
C4+ |
Carbon tetramer cation |
1.267 |
1 |
2 |
|
|
1.376 |
1 |
3 |
|
|
1.376 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.310 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.533 |
1 |
2 |
C2H2O2+ |
Ethanedial cation |
1.842 |
1 |
2 |
C3H2O |
Propadienal |
1.330 |
1 |
2 |
|
|
1.304 |
2 |
3 |
HOCH2CN |
cyanomethanol |
1.473 |
1 |
2 |
C2H3NO |
Nitrosoethylene |
1.340 |
1 |
2 |
CH2ClCHO |
chloroacetaldehyde |
1.520 |
1 |
2 |
C4H4 |
Tetrahedrane |
1.474 |
1 |
2 |
|
|
1.474 |
1 |
3 |
|
|
1.474 |
1 |
4 |
|
|
1.474 |
2 |
3 |
|
|
1.474 |
2 |
4 |
|
|
1.474 |
3 |
4 |
CH3COOH |
Acetic acid |
1.507 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.472 |
1 |
2 |
|
|
1.339 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.507 |
1 |
2 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
1.508 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.508 |
1 |
2 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
1.514 |
1 |
2 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
1.519 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.505 |
1 |
2 |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.510 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.539 |
1 |
2 |
|
|
1.461 |
2 |
3 |
CH2FCH2OH |
2-fluoroethanol |
1.514 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.493 |
1 |
2 |
|
|
1.333 |
2 |
3 |
C4H6 |
1-Methylcyclopropene |
1.507 |
2 |
3 |
|
|
1.095 |
2 |
6 |
|
|
2.261 |
3 |
6 |
|
|
3.329 |
3 |
10 |
H2NCHCHNH2 |
diaminoethylene |
1.342 |
1 |
2 |
CH3COCH3 |
Acetone |
1.519 |
1 |
3 |
|
|
1.519 |
1 |
4 |
C3H6S |
Thietane |
1.542 |
2 |
4 |
|
|
1.542 |
3 |
4 |
CH2FCH2CH3 |
1-Fluoropropane |
1.517 |
1 |
2 |
|
|
1.530 |
2 |
3 |
CH3CHClCH3 |
Propane, 2-chloro- |
1.519 |
2 |
3 |
|
|
1.519 |
2 |
4 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
1.519 |
1 |
2 |
|
|
1.533 |
2 |
3 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.528 |
1 |
2 |
|
|
1.522 |
1 |
3 |
C3H7OH |
1-Propanol |
1.530 |
1 |
2 |
|
|
1.521 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.277 |
1 |
2 |
|
|
1.277 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.528 |
1 |
2 |
C2H2N2O |
Furazan |
1.420 |
4 |
5 |
C3H3NO |
Isoxazole |
1.422 |
1 |
2 |
|
|
1.362 |
1 |
3 |
C3H3NS |
Thiazole |
1.370 |
3 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.522 |
1 |
2 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
1.518 |
1 |
2 |
C4H4O |
Furan |
1.363 |
2 |
4 |
|
|
1.363 |
3 |
5 |
|
|
1.435 |
4 |
5 |
CH2FCH2CH2F |
1,3-difluoropropane |
1.519 |
1 |
2 |
|
|
1.519 |
1 |
3 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
1.517 |
1 |
4 |
|
|
1.517 |
1 |
5 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.335 |
1 |
2 |
CHFClCHFCl |
1,2-dichloro-1,2-difluoroethane RR |
1.537 |
1 |
2 |
CHFClCHClF |
ethane, 1,2-dichloro-1,2-difluoro- |
1.534 |
1 |
2 |
C6H6 |
Benzene |
1.396 |
1 |
2 |
|
|
1.396 |
1 |
6 |
|
|
1.396 |
2 |
3 |
|
|
1.396 |
3 |
4 |
|
|
1.396 |
4 |
5 |
|
|
1.396 |
5 |
6 |
C6H6 |
Dewar Benzene |
1.580 |
1 |
2 |
|
|
1.092 |
1 |
3 |
|
|
1.530 |
1 |
5 |
|
|
1.530 |
1 |
6 |
|
|
1.092 |
2 |
4 |
C4H8O2 |
Ethyl acetate |
1.511 |
1 |
2 |
|
|
1.515 |
5 |
6 |
CH(CN)3 |
tricyanomethane |
1.476 |
1 |
3 |
|
|
1.476 |
1 |
4 |
|
|
1.476 |
1 |
5 |
CF3CHF2 |
pentafluoroethane |
1.553 |
1 |
2 |
C5H4O2 |
furfural |
1.372 |
2 |
3 |
|
|
1.420 |
3 |
5 |
|
|
1.377 |
4 |
5 |
|
|
1.452 |
4 |
6 |
C6H5CHO |
benzaldehyde |
1.404 |
1 |
2 |
|
|
1.401 |
1 |
6 |
|
|
1.479 |
1 |
7 |
|
|
1.390 |
2 |
3 |
|
|
1.400 |
3 |
4 |
|
|
1.396 |
4 |
5 |
|
|
1.393 |
5 |
6 |
C8H8 |
cubane |
1.570 |
1 |
2 |
|
|
1.570 |
1 |
3 |
|
|
1.570 |
1 |
5 |
|
|
1.570 |
2 |
4 |
|
|
1.570 |
2 |
6 |
|
|
1.570 |
3 |
4 |
|
|
1.570 |
3 |
7 |
|
|
1.570 |
4 |
8 |
|
|
1.570 |
5 |
6 |
|
|
1.570 |
5 |
7 |
|
|
1.570 |
6 |
8 |
|
|
1.570 |
7 |
8 |
C14H14 |
Bibenzyl |
1.395 |
1 |
5 |
|
|
1.395 |
1 |
7 |
|
|
1.395 |
2 |
3 |
|
|
1.395 |
2 |
6 |
|
|
1.400 |
3 |
10 |
|
|
1.396 |
4 |
6 |
|
|
1.395 |
4 |
11 |
|
|
1.395 |
5 |
1 |
|
|
1.396 |
5 |
8 |
|
|
1.395 |
8 |
12 |
|
|
1.401 |
9 |
12 |
|
|
1.507 |
9 |
13 |
|
|
1.401 |
10 |
11 |
|
|
1.507 |
10 |
14 |