Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2H2 |
Acetylene |
1.201 |
1 |
2 |
C2H2+ |
acetylene cation |
1.245 |
1 |
2 |
C2H3+ |
vinyl cation |
1.253 |
2 |
3 |
C2H4 |
Ethylene |
1.326 |
1 |
2 |
C2H6 |
Ethane |
1.524 |
1 |
2 |
SiC2 |
Silicon dicarbide |
1.268 |
2 |
3 |
HCCO |
ketenyl radical |
1.293 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.195 |
1 |
2 |
C2H2O |
Oxirene |
1.263 |
2 |
3 |
CH2CO |
Ketene |
1.309 |
1 |
2 |
CH2CO+ |
Ketene cation |
1.381 |
1 |
2 |
CH2CS |
Thioketene |
1.307 |
1 |
2 |
CH3CN- |
acetonitrile anion |
1.561 |
1 |
2 |
CH3CN |
Acetonitrile |
1.455 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.319 |
1 |
2 |
CH2CHF+ |
fluoroethene cation |
1.404 |
1 |
2 |
C2H3Cl |
Ethene, chloro- |
1.322 |
1 |
2 |
CH3CCH |
propyne |
1.456 |
1 |
2 |
|
|
1.203 |
2 |
3 |
CH2CCH2 |
allene |
1.302 |
1 |
2 |
|
|
1.302 |
1 |
3 |
C3H4 |
cyclopropene |
1.505 |
1 |
2 |
|
|
1.505 |
1 |
3 |
|
|
1.290 |
2 |
3 |
CH3CHO |
Acetaldehyde |
1.498 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.508 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.461 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.457 |
2 |
3 |
CH3CH2Cl |
Ethyl chloride |
1.510 |
1 |
2 |
C2H5Br |
Ethyl bromide |
1.510 |
1 |
2 |
C3H6 |
Cyclopropane |
1.502 |
1 |
2 |
|
|
1.502 |
1 |
3 |
|
|
1.502 |
2 |
3 |
CH2CHCH3 |
Propene |
1.495 |
1 |
2 |
|
|
1.328 |
2 |
3 |
CH3CH2SH |
ethanethiol |
1.518 |
1 |
2 |
C3H8 |
Propane |
1.524 |
1 |
2 |
|
|
1.524 |
1 |
3 |
C4 |
Carbon tetramer |
1.288 |
1 |
2 |
|
|
1.306 |
1 |
3 |
|
|
1.306 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.293 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.516 |
1 |
2 |
C3H2O |
Propadienal |
1.324 |
1 |
2 |
|
|
1.297 |
2 |
3 |
HOCH2CN |
cyanomethanol |
1.470 |
1 |
2 |
C2H3NO |
Nitrosoethylene |
1.331 |
1 |
2 |
NH2CCNH2 |
Diaminoacetylene |
1.206 |
1 |
2 |
CH3COOH |
Acetic acid |
1.498 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.468 |
1 |
2 |
|
|
1.332 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.500 |
1 |
2 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
1.498 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.499 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.503 |
1 |
2 |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.506 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.530 |
1 |
2 |
|
|
1.459 |
2 |
3 |
CH3CHNOH |
Acetaldoxime |
1.491 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.505 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.490 |
1 |
2 |
|
|
1.326 |
2 |
3 |
CH3CHCHF |
trans-1-Fluoro-1-propene |
1.494 |
1 |
2 |
|
|
1.321 |
2 |
3 |
C4H6 |
1-Methylcyclopropene |
1.507 |
2 |
3 |
|
|
1.086 |
2 |
6 |
|
|
2.251 |
3 |
6 |
|
|
3.315 |
3 |
10 |
CH3COCH3 |
Acetone |
1.510 |
1 |
3 |
|
|
1.510 |
1 |
4 |
C3H6S |
Thietane |
1.537 |
2 |
4 |
|
|
1.537 |
3 |
4 |
CH2FCH2CH3 |
1-Fluoropropane |
1.510 |
1 |
2 |
|
|
1.523 |
2 |
3 |
CH3CHClCH3 |
Propane, 2-chloro- |
1.514 |
2 |
3 |
|
|
1.514 |
2 |
4 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
1.514 |
1 |
2 |
|
|
1.526 |
2 |
3 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.520 |
1 |
2 |
|
|
1.514 |
1 |
3 |
C3H7OH |
1-Propanol |
1.524 |
1 |
2 |
|
|
1.514 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.272 |
1 |
2 |
|
|
1.272 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.526 |
1 |
2 |
C2H2N2O |
Furazan |
1.413 |
4 |
5 |
C3H3NO |
Isoxazole |
1.416 |
1 |
2 |
|
|
1.355 |
1 |
3 |
C3H3NS |
Thiazole |
1.363 |
3 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.507 |
1 |
2 |
C3H4N2 |
1H-Imidazole |
1.367 |
3 |
5 |
C4H4O |
Furan |
1.356 |
2 |
4 |
|
|
1.356 |
3 |
5 |
|
|
1.429 |
4 |
5 |
C4H5N |
Pyrrole |
1.374 |
3 |
5 |
|
|
1.374 |
4 |
6 |
|
|
1.419 |
5 |
6 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
1.333 |
1 |
2 |
|
|
1.455 |
2 |
3 |
|
|
1.332 |
3 |
4 |
CH2FCH2CH2F |
1,3-difluoropropane |
1.511 |
1 |
2 |
|
|
1.511 |
1 |
3 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
1.513 |
1 |
4 |
|
|
1.513 |
1 |
5 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.551 |
1 |
2 |
|
|
1.551 |
1 |
3 |
|
|
1.551 |
1 |
4 |
|
|
1.551 |
2 |
5 |
|
|
1.551 |
3 |
5 |
|
|
1.551 |
4 |
5 |
NH(C2H5)2 |
diethylamine |
1.518 |
2 |
4 |
|
|
1.518 |
3 |
5 |
C4F2 |
difluorobutadiyne |
1.365 |
1 |
2 |
|
|
1.201 |
1 |
3 |
|
|
1.201 |
2 |
4 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.325 |
1 |
2 |
C2Br4 |
tetrabromoethene |
1.340 |
1 |
2 |
CH2ClCCl3 |
1,1,1,2-tetrachloroethane |
1.523 |
1 |
2 |
CHFClCHFCl |
1,2-dichloro-1,2-difluoroethane RR |
1.522 |
1 |
2 |
CHFClCHClF |
ethane, 1,2-dichloro-1,2-difluoro- |
1.520 |
1 |
2 |
C6H6 |
Benzene |
1.390 |
1 |
2 |
|
|
1.390 |
1 |
6 |
|
|
1.390 |
2 |
3 |
|
|
1.390 |
3 |
4 |
|
|
1.390 |
4 |
5 |
|
|
1.390 |
5 |
6 |
C6H6 |
Dewar Benzene |
1.572 |
1 |
2 |
|
|
1.085 |
1 |
3 |
|
|
1.523 |
1 |
5 |
|
|
1.523 |
1 |
6 |
|
|
1.085 |
2 |
4 |
C4H8O2 |
Ethyl acetate |
1.501 |
1 |
2 |
|
|
1.508 |
5 |
6 |
C6H10 |
3-Hexyne |
1.207 |
1 |
2 |
|
|
1.459 |
1 |
3 |
|
|
1.459 |
2 |
4 |
|
|
1.531 |
3 |
5 |
|
|
1.531 |
4 |
6 |
CH(CN)3 |
tricyanomethane |
1.470 |
1 |
3 |
|
|
1.470 |
1 |
4 |
|
|
1.470 |
1 |
5 |
HN=C=C(CN)2 |
Dicyanoketenimine |
1.336 |
1 |
2 |
|
|
1.423 |
1 |
4 |
|
|
1.423 |
1 |
5 |
CHCl2CClF2 |
Ethane, 1,2,2-trichloro-1,1-difluoro- |
1.536 |
1 |
2 |
C5H4O2 |
furfural |
1.363 |
2 |
3 |
|
|
1.417 |
3 |
5 |
|
|
1.367 |
4 |
5 |
|
|
1.451 |
4 |
6 |
C6H12O |
Oxepane |
1.530 |
2 |
3 |
|
|
1.530 |
3 |
4 |
|
|
1.531 |
4 |
5 |
|
|
1.527 |
5 |
6 |
|
|
1.522 |
6 |
7 |
C2Cl6 |
hexachloroethane |
1.577 |
1 |
2 |
C6H4F2 |
1,4-difluorobenzene |
1.383 |
1 |
3 |
|
|
1.383 |
1 |
4 |
|
|
1.383 |
2 |
5 |
|
|
1.383 |
2 |
6 |
|
|
1.389 |
3 |
6 |
|
|
1.389 |
4 |
5 |
C6H5CHO |
benzaldehyde |
1.396 |
1 |
2 |
|
|
1.393 |
1 |
6 |
|
|
1.475 |
1 |
7 |
|
|
1.384 |
2 |
3 |
|
|
1.394 |
3 |
4 |
|
|
1.390 |
4 |
5 |
|
|
1.388 |
5 |
6 |
C8H8 |
cubane |
1.565 |
1 |
2 |
|
|
1.565 |
1 |
3 |
|
|
1.565 |
1 |
5 |
|
|
1.565 |
2 |
4 |
|
|
1.565 |
2 |
6 |
|
|
1.565 |
3 |
4 |
|
|
1.565 |
3 |
7 |
|
|
1.565 |
4 |
8 |
|
|
1.565 |
5 |
6 |
|
|
1.565 |
5 |
7 |
|
|
1.565 |
6 |
8 |
|
|
1.565 |
7 |
8 |
C10H8 |
naphthalene |
1.370 |
1 |
2 |
|
|
1.414 |
1 |
9 |
|
|
1.411 |
2 |
3 |
|
|
1.370 |
3 |
4 |
|
|
1.414 |
4 |
10 |
|
|
1.370 |
5 |
6 |
|
|
1.414 |
5 |
10 |
|
|
1.411 |
6 |
7 |
|
|
1.370 |
7 |
8 |
|
|
1.414 |
8 |
9 |
|
|
1.425 |
9 |
10 |
C10H10 |
bullvalene |
1.511 |
1 |
3 |
|
|
1.511 |
1 |
4 |
|
|
1.511 |
1 |
5 |
|
|
1.337 |
3 |
6 |
|
|
1.337 |
4 |
7 |
|
|
1.337 |
5 |
8 |
|
|
1.466 |
6 |
9 |
|
|
1.466 |
7 |
10 |
|
|
1.466 |
8 |
11 |
|
|
1.529 |
9 |
10 |
|
|
1.529 |
9 |
11 |
|
|
1.529 |
10 |
11 |
C13H10 |
Fluorene |
1.508 |
1 |
2 |
|
|
1.508 |
1 |
3 |
|
|
2.387 |
1 |
5 |
|
|
1.403 |
2 |
4 |
|
|
1.385 |
2 |
6 |
|
|
1.403 |
3 |
5 |
|
|
1.385 |
3 |
7 |
|
|
1.462 |
4 |
5 |
|
|
1.390 |
4 |
12 |
|
|
1.390 |
5 |
13 |
|
|
1.393 |
6 |
8 |
|
|
1.393 |
7 |
9 |
|
|
1.394 |
8 |
10 |
|
|
1.394 |
9 |
11 |
|
|
1.390 |
10 |
12 |
|
|
1.390 |
11 |
13 |