Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2- |
carbon diatomic anion |
1.249 |
1 |
2 |
C2+ |
carbon diatomic cation |
1.380 |
1 |
2 |
C2H |
Ethynyl radical |
1.185 |
1 |
2 |
HCCH- |
acetylene anion |
1.298 |
1 |
2 |
C2H2+ |
acetylene cation |
1.229 |
1 |
2 |
H2CC- |
vinylidene anion |
1.339 |
1 |
2 |
C2H3 |
vinyl |
1.303 |
1 |
2 |
C2H3+ |
vinyl cation |
2.334 |
2 |
3 |
C2H4- |
Ethylene anion |
1.444 |
1 |
2 |
C2H4+ |
Ethylene cation |
1.403 |
1 |
2 |
C2H5 |
Ethyl radical |
1.498 |
1 |
2 |
C2H6+ |
ethane cation |
1.428 |
1 |
2 |
C3 |
carbon trimer |
1.277 |
1 |
2 |
|
|
1.277 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.354 |
1 |
2 |
HCCN |
cyanomethylene |
1.406 |
1 |
2 |
HCCO |
ketenyl radical |
1.291 |
1 |
2 |
HCCF+ |
fluoroacetylene cation |
1.224 |
1 |
2 |
C3H3- |
Propargyl anion |
1.338 |
1 |
2 |
|
|
1.277 |
2 |
3 |
C3H3 |
Propargyl radical |
1.412 |
1 |
2 |
|
|
1.192 |
2 |
3 |
C3H3 |
cyclopropenyl radical |
1.454 |
1 |
3 |
|
|
1.454 |
1 |
4 |
|
|
1.293 |
3 |
4 |
CH3CN- |
acetonitrile anion |
1.568 |
1 |
2 |
CH3CN+ |
Acetonitrile cation |
1.439 |
1 |
2 |
HCNCH2+ |
2H-Azirine cation |
1.707 |
2 |
3 |
CH3CO |
Acetyl radical |
1.511 |
1 |
2 |
CH2CHO |
Vinyloxy radical |
1.456 |
1 |
3 |
CH2CHF |
Ethene, fluoro- |
1.308 |
1 |
2 |
CH3CHN |
methylmethaniminyl radical |
1.508 |
1 |
2 |
CH2CHNH |
vinylazine |
1.445 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.484 |
1 |
2 |
C2H4O+ |
ethylene oxide cation |
1.442 |
2 |
3 |
CH2CH2Cl |
2-chloroethyl radical |
1.484 |
1 |
2 |
CHClCH3 |
1-chloroethyl radical |
1.494 |
1 |
2 |
C3H5 |
Allyl radical |
1.390 |
1 |
3 |
|
|
1.390 |
1 |
4 |
CH3CHCH |
1-propenyl radical |
1.329 |
1 |
2 |
|
|
1.505 |
1 |
3 |
CH3CH2O |
Ethoxy radical |
1.521 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.494 |
1 |
2 |
CH2CH2OH |
2-hydroxy ethyl radical |
1.489 |
2 |
3 |
CH3CH2SH |
ethanethiol |
1.525 |
1 |
2 |
CH3CHCH3 |
Isopropyl radical |
1.501 |
1 |
2 |
|
|
1.501 |
1 |
3 |
C3H7 |
n-Propyl radical |
1.501 |
1 |
2 |
|
|
1.536 |
2 |
3 |
C4 |
Carbon tetramer |
1.280 |
1 |
2 |
|
|
1.292 |
1 |
3 |
|
|
1.292 |
2 |
4 |
C2H2O2 |
Ethanedial |
1.517 |
1 |
2 |
C3H3N+ |
acrylonitrile cation |
1.409 |
1 |
3 |
|
|
1.405 |
3 |
5 |
CH2ClCHO |
chloroacetaldehyde |
1.516 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.511 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.467 |
1 |
3 |
|
|
1.513 |
1 |
4 |
C2H5OO |
ethylperoxy radical |
1.514 |
1 |
2 |
CH3COCH3- |
acetone anion |
1.530 |
1 |
3 |
|
|
1.530 |
1 |
4 |
CH3CHCHCH2 |
methylallyl radical |
1.391 |
1 |
2 |
|
|
1.391 |
2 |
3 |
|
|
1.501 |
3 |
4 |
CH3CHBrCH3 |
i-propyl bromide |
1.519 |
1 |
4 |
|
|
1.519 |
1 |
5 |
CH3CH2CH2Br |
n-propyl bromide |
1.520 |
1 |
2 |
|
|
1.530 |
2 |
3 |
CH3CHCH2CH3 |
2-Butyl radical |
1.501 |
1 |
5 |
|
|
1.503 |
5 |
7 |
|
|
1.529 |
7 |
10 |
CH2CH(CH3)2 |
Isobutyl radical |
1.504 |
1 |
2 |
|
|
1.533 |
1 |
6 |
|
|
1.533 |
1 |
7 |
CHCl2CHO |
dichloroacetaldehyde |
1.521 |
1 |
2 |
C3H3N2 |
imidazolyl radical |
1.478 |
4 |
5 |
CH3CF2Cl |
1-Chloro-1,1-Difluoroethane |
1.504 |
1 |
2 |
C4H4N |
pyrrolide radical |
1.461 |
2 |
4 |
|
|
1.461 |
3 |
5 |
|
|
1.339 |
4 |
5 |
C5H5 |
cyclopentadienyl radical |
1.397 |
1 |
2 |
|
|
1.397 |
1 |
5 |
|
|
1.472 |
2 |
3 |
|
|
1.336 |
3 |
4 |
|
|
1.472 |
4 |
5 |
C5H7 |
cyclopentenyl radical |
1.379 |
1 |
2 |
|
|
1.379 |
1 |
3 |
|
|
1.518 |
2 |
4 |
|
|
1.518 |
3 |
5 |
|
|
1.544 |
4 |
5 |
CF3CHO |
trifluoroacetaldehyde |
1.524 |
1 |
2 |
CCl3CHO |
trichloroacetaldehyde |
1.541 |
1 |
2 |
CF3CH2Cl |
2,2,2-Trifluoroethyl chloride |
1.511 |
1 |
2 |
C6H5 |
phenyl |
1.372 |
1 |
2 |
|
|
1.372 |
1 |
3 |
|
|
1.390 |
2 |
4 |
|
|
1.390 |
3 |
5 |
|
|
1.388 |
4 |
6 |
|
|
1.388 |
5 |
6 |
C6H5O |
phenoxy radical |
1.468 |
1 |
2 |
|
|
1.468 |
1 |
3 |
|
|
1.350 |
2 |
4 |
|
|
1.350 |
3 |
5 |
|
|
1.416 |
4 |
6 |
|
|
1.416 |
5 |
6 |
C6H5CH2 |
benzyl radical |
1.398 |
1 |
2 |
|
|
1.398 |
1 |
6 |
|
|
1.449 |
1 |
7 |
|
|
1.383 |
2 |
3 |
|
|
1.386 |
3 |
4 |
|
|
1.386 |
4 |
5 |
|
|
1.383 |
5 |
6 |
C6H13N |
cyclohexanamine |
1.531 |
1 |
2 |
|
|
1.531 |
1 |
6 |
|
|
1.532 |
2 |
3 |
|
|
1.530 |
3 |
4 |
|
|
1.536 |
4 |
5 |
|
|
1.532 |
5 |
6 |
CF2ClCF2Cl |
1,2-Dichloro-1,1,2,2-tetrafluoroethane |
1.539 |
1 |
2 |
CF3CF2Cl |
pentafluorochloroethane |
1.532 |
1 |
2 |
C6H12O2 |
Hexanoic acid |
1.528 |
1 |
2 |
|
|
1.530 |
2 |
3 |
|
|
1.529 |
3 |
4 |
|
|
1.526 |
4 |
5 |
|
|
1.507 |
5 |
6 |
C6H12O2 |
Methyl pivalate |
1.532 |
1 |
2 |
|
|
1.525 |
2 |
3 |
|
|
1.539 |
2 |
4 |
|
|
1.539 |
2 |
5 |