Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2+ |
carbon diatomic cation |
1.415 |
1 |
2 |
C2H |
Ethynyl radical |
1.189 |
1 |
2 |
HCCH- |
acetylene anion |
1.300 |
1 |
2 |
C2H2+ |
acetylene cation |
1.234 |
1 |
2 |
H2CC- |
vinylidene anion |
1.349 |
1 |
2 |
C2H3 |
vinyl |
1.301 |
1 |
2 |
C2H3+ |
vinyl cation |
2.327 |
2 |
3 |
C2H4- |
Ethylene anion |
1.448 |
1 |
2 |
C2H4+ |
Ethylene cation |
1.406 |
1 |
2 |
C2H5 |
Ethyl radical |
1.508 |
1 |
2 |
C2H6+ |
ethane cation |
1.428 |
1 |
2 |
C3 |
carbon trimer |
1.275 |
1 |
2 |
|
|
1.275 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.349 |
1 |
2 |
HCCN |
cyanomethylene |
1.392 |
1 |
2 |
HCCO |
ketenyl radical |
1.249 |
1 |
2 |
HCCF+ |
fluoroacetylene cation |
1.225 |
1 |
2 |
C3H3- |
Propargyl anion |
1.338 |
1 |
2 |
|
|
1.271 |
2 |
3 |
C3H3 |
cyclopropenyl radical |
1.480 |
1 |
3 |
|
|
1.480 |
1 |
4 |
|
|
1.299 |
3 |
4 |
CH3CN- |
acetonitrile anion |
1.607 |
1 |
2 |
CH3CN+ |
Acetonitrile cation |
1.419 |
1 |
2 |
CH3CO |
Acetyl radical |
1.513 |
1 |
2 |
CH2CHO |
Vinyloxy radical |
1.450 |
1 |
3 |
CH2CHF |
Ethene, fluoro- |
1.304 |
1 |
2 |
CH3CHN |
methylmethaniminyl radical |
1.516 |
1 |
2 |
CH2CHNH |
vinylazine |
1.441 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.483 |
1 |
2 |
C2H4O+ |
ethylene oxide cation |
1.454 |
2 |
3 |
CH2CH2Cl |
2-chloroethyl radical |
1.471 |
1 |
2 |
CHClCH3 |
1-chloroethyl radical |
1.495 |
1 |
2 |
C3H5 |
Allyl radical |
1.388 |
1 |
3 |
|
|
1.388 |
1 |
4 |
CH3CHCH |
1-propenyl radical |
1.329 |
1 |
2 |
|
|
1.514 |
1 |
3 |
CH3CH2O |
Ethoxy radical |
1.528 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.499 |
1 |
2 |
CH2CH2OH |
2-hydroxy ethyl radical |
1.491 |
2 |
3 |
CH3CH2SH |
ethanethiol |
1.532 |
1 |
2 |
CH3CHCH3 |
Isopropyl radical |
1.509 |
1 |
2 |
|
|
1.509 |
1 |
3 |
C3H7 |
n-Propyl radical |
1.509 |
1 |
2 |
|
|
1.544 |
2 |
3 |
C4 |
Carbon tetramer |
1.268 |
1 |
2 |
|
|
1.297 |
1 |
3 |
|
|
1.297 |
2 |
4 |
C2H2O2 |
Ethanedial |
1.503 |
1 |
2 |
C3H3N+ |
acrylonitrile cation |
1.386 |
1 |
3 |
|
|
1.406 |
3 |
5 |
CH2ClCHO |
chloroacetaldehyde |
1.508 |
1 |
2 |
NH2CCNH2 |
Diaminoacetylene |
1.196 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.509 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.461 |
1 |
3 |
|
|
1.514 |
1 |
4 |
C2H5OO |
ethylperoxy radical |
1.524 |
1 |
2 |
CH3COCH3- |
acetone anion |
1.542 |
1 |
3 |
|
|
1.542 |
1 |
4 |
CH3CHCHCH2 |
methylallyl radical |
1.389 |
1 |
2 |
|
|
1.388 |
2 |
3 |
|
|
1.508 |
3 |
4 |
CH3CHBrCH3 |
i-propyl bromide |
1.525 |
1 |
4 |
|
|
1.525 |
1 |
5 |
CH3CH2CH2Br |
n-propyl bromide |
1.524 |
1 |
2 |
|
|
1.543 |
2 |
3 |
CH3CHCH2CH3 |
2-Butyl radical |
1.509 |
1 |
5 |
|
|
1.510 |
5 |
7 |
|
|
1.542 |
7 |
10 |
CH2CH(CH3)2 |
Isobutyl radical |
1.510 |
1 |
2 |
|
|
1.543 |
1 |
6 |
|
|
1.543 |
1 |
7 |
CHCl2CHO |
dichloroacetaldehyde |
1.509 |
1 |
2 |
C3H3N2 |
imidazolyl radical |
1.511 |
4 |
5 |
CH3CF2Cl |
1-Chloro-1,1-Difluoroethane |
1.493 |
1 |
2 |
C4H4N |
pyrrolide radical |
1.479 |
2 |
4 |
|
|
1.479 |
3 |
5 |
|
|
1.338 |
4 |
5 |
C5H5 |
cyclopentadienyl radical |
1.401 |
1 |
2 |
|
|
1.401 |
1 |
5 |
|
|
1.485 |
2 |
3 |
|
|
1.337 |
3 |
4 |
|
|
1.485 |
4 |
5 |
C5H7 |
cyclopentenyl radical |
1.380 |
1 |
2 |
|
|
1.380 |
1 |
3 |
|
|
1.533 |
2 |
4 |
|
|
1.533 |
3 |
5 |
|
|
1.559 |
4 |
5 |
CF3CHO |
trifluoroacetaldehyde |
1.507 |
1 |
2 |
CCl3CHO |
trichloroacetaldehyde |
1.520 |
1 |
2 |
CF3CH2Cl |
2,2,2-Trifluoroethyl chloride |
1.496 |
1 |
2 |
C6H5 |
phenyl |
1.371 |
1 |
2 |
|
|
1.371 |
1 |
3 |
|
|
1.390 |
2 |
4 |
|
|
1.390 |
3 |
5 |
|
|
1.387 |
4 |
6 |
|
|
1.387 |
5 |
6 |
C6H5O |
phenoxy radical |
1.385 |
1 |
2 |
|
|
1.385 |
1 |
3 |
|
|
1.381 |
2 |
4 |
|
|
1.381 |
3 |
5 |
|
|
1.386 |
4 |
6 |
|
|
1.386 |
5 |
6 |
C6H5CH2 |
benzyl radical |
1.395 |
1 |
2 |
|
|
1.395 |
1 |
6 |
|
|
1.451 |
1 |
7 |
|
|
1.381 |
2 |
3 |
|
|
1.385 |
3 |
4 |
|
|
1.385 |
4 |
5 |
|
|
1.381 |
5 |
6 |
C6H13N |
cyclohexanamine |
1.541 |
1 |
2 |
|
|
1.541 |
1 |
6 |
|
|
1.540 |
2 |
3 |
|
|
1.535 |
3 |
4 |
|
|
1.542 |
4 |
5 |
|
|
1.541 |
5 |
6 |
CF2ClCF2Cl |
1,2-Dichloro-1,1,2,2-tetrafluoroethane |
1.512 |
1 |
2 |
CF3CF2Cl |
pentafluorochloroethane |
1.510 |
1 |
2 |
C6H12O2 |
Hexanoic acid |
1.541 |
1 |
2 |
|
|
1.540 |
2 |
3 |
|
|
1.538 |
3 |
4 |
|
|
1.532 |
4 |
5 |
|
|
1.500 |
5 |
6 |
C6H12O2 |
Methyl pivalate |
1.532 |
1 |
2 |
|
|
1.511 |
2 |
3 |
|
|
1.542 |
2 |
4 |
|
|
1.542 |
2 |
5 |