Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2 |
Carbon diatomic |
1.246 |
1 |
2 |
C2+ |
carbon diatomic cation |
1.402 |
1 |
2 |
C2H- |
Ethynyl anion |
1.238 |
1 |
2 |
C2H |
Ethynyl radical |
1.199 |
1 |
2 |
C2H+ |
Ethynyl cation |
1.248 |
1 |
2 |
HCCH- |
acetylene anion |
1.197 |
1 |
2 |
C2H2 |
Acetylene |
1.196 |
1 |
2 |
C2H2+ |
acetylene cation |
1.242 |
1 |
2 |
H2CC- |
vinylidene anion |
1.332 |
1 |
2 |
CCH2 |
vinylidene |
1.290 |
1 |
2 |
C2H3- |
vinyl anion |
1.349 |
1 |
2 |
C2H3 |
vinyl |
1.301 |
1 |
2 |
C2H3+ |
vinyl cation |
1.217 |
2 |
3 |
C2H4- |
Ethylene anion |
1.325 |
1 |
2 |
C2H4 |
Ethylene |
1.324 |
1 |
2 |
C2H4+ |
Ethylene cation |
1.387 |
1 |
2 |
C2H5- |
Ethyl anion |
1.520 |
1 |
2 |
C2H5 |
Ethyl radical |
1.483 |
1 |
2 |
C2H5+ |
Ethyl cation |
1.376 |
2 |
3 |
C2H6 |
Ethane |
1.527 |
1 |
2 |
C2H6+ |
ethane cation |
1.435 |
1 |
2 |
C3 |
carbon trimer |
1.286 |
1 |
2 |
|
|
1.286 |
1 |
3 |
SiC2 |
Silicon dicarbide |
1.259 |
2 |
3 |
CCO |
Dicarbon monoxide |
1.354 |
1 |
2 |
HCCN |
cyanomethylene |
1.282 |
1 |
2 |
HCCO |
ketenyl radical |
1.287 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.191 |
1 |
2 |
HCCF+ |
fluoroacetylene cation |
1.237 |
1 |
2 |
C2H2O |
Oxirene |
1.259 |
2 |
3 |
CH2CO |
Ketene |
1.308 |
1 |
2 |
CH2CS |
Thioketene |
1.304 |
1 |
2 |
C3H3- |
Propargyl anion |
1.351 |
1 |
2 |
|
|
1.271 |
2 |
3 |
C3H3+ |
Propargyl cation |
1.341 |
1 |
2 |
|
|
1.223 |
2 |
3 |
C3H3+ |
cyclopropenyl cation |
1.357 |
1 |
2 |
|
|
1.357 |
1 |
3 |
|
|
1.357 |
2 |
3 |
CH3CN- |
acetonitrile anion |
1.457 |
1 |
2 |
CH3CN |
Acetonitrile |
1.455 |
1 |
2 |
CH3CN+ |
Acetonitrile cation |
1.400 |
1 |
2 |
HCNCH2+ |
2H-Azirine cation |
1.722 |
2 |
3 |
CH3CO+ |
acetyl cation |
1.425 |
1 |
2 |
CH2CHO |
Vinyloxy radical |
1.419 |
1 |
3 |
CH2COH+ |
ketene, protonated |
1.270 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.317 |
1 |
2 |
CH3CCH |
propyne |
1.455 |
1 |
2 |
|
|
1.198 |
2 |
3 |
CH2CCH2 |
allene |
1.300 |
1 |
2 |
|
|
1.300 |
1 |
3 |
C3H4 |
cyclopropene |
1.505 |
1 |
2 |
|
|
1.505 |
1 |
3 |
|
|
1.286 |
2 |
3 |
CH3CHN |
methylmethaniminyl radical |
1.511 |
1 |
2 |
CH3CHO |
Acetaldehyde |
1.500 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.509 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.463 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.461 |
2 |
3 |
C2H4S |
Thiirane |
1.478 |
2 |
3 |
CH2CHSH |
Ethenethiol |
1.328 |
1 |
2 |
C3H5 |
Allyl radical |
1.380 |
1 |
3 |
|
|
1.380 |
1 |
4 |
CH3CHCH |
1-propenyl radical |
1.304 |
1 |
2 |
|
|
1.504 |
1 |
3 |
CH3CHNH |
ethanimine |
1.494 |
1 |
2 |
CH3CH2O |
Ethoxy radical |
1.522 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.479 |
1 |
2 |
C2H5Br |
Ethyl bromide |
1.512 |
1 |
2 |
C3H6 |
Cyclopropane |
1.504 |
1 |
2 |
|
|
1.504 |
1 |
3 |
|
|
1.504 |
2 |
3 |
CH2CHCH3 |
Propene |
1.497 |
1 |
2 |
|
|
1.327 |
2 |
3 |
C2H6N+ |
aziridine, protonated |
1.472 |
2 |
3 |
CH3CH2OH |
Ethanol |
1.515 |
1 |
2 |
CH3CH2SH |
ethanethiol |
1.522 |
1 |
2 |
CH3CHCH3 |
Isopropyl radical |
1.486 |
1 |
2 |
|
|
1.486 |
1 |
3 |
CH3CHCH3+ |
Isopropyl cation |
1.433 |
1 |
3 |
|
|
1.433 |
1 |
4 |
C3H7 |
n-Propyl radical |
1.485 |
1 |
2 |
|
|
1.530 |
2 |
3 |
C3H7+ |
cyclopropane, protonated |
1.386 |
1 |
2 |
|
|
1.727 |
1 |
3 |
|
|
1.830 |
2 |
3 |
C3H8 |
Propane |
1.528 |
1 |
2 |
|
|
1.528 |
1 |
3 |
C4 |
Carbon tetramer |
1.286 |
1 |
2 |
|
|
1.304 |
1 |
3 |
|
|
1.304 |
2 |
4 |
C2N2 |
Cyanogen |
1.375 |
1 |
2 |
C3O |
Tricarbon monoxide |
1.266 |
1 |
2 |
C4H2+ |
diacetlyene cation |
1.324 |
1 |
2 |
|
|
1.228 |
1 |
3 |
|
|
1.228 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.293 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.525 |
1 |
2 |
C3H2O |
Propadienal |
1.319 |
1 |
2 |
|
|
1.290 |
2 |
3 |
CHBrCHBr |
Ethene, 1,2-dibromo-, (Z)- |
1.322 |
1 |
2 |
C3H3N+ |
acrylonitrile cation |
1.384 |
1 |
3 |
|
|
1.396 |
3 |
5 |
C2H3NO |
Nitrosoethylene |
1.330 |
1 |
2 |
C4H4 |
cyclobutadiene |
1.574 |
1 |
2 |
|
|
1.329 |
1 |
3 |
|
|
1.329 |
2 |
4 |
|
|
1.574 |
3 |
4 |
CH2CHCHO |
Acrolein |
1.470 |
1 |
2 |
|
|
1.331 |
2 |
3 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
1.502 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.503 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.535 |
1 |
2 |
|
|
1.461 |
2 |
3 |
CH3COCH2 |
Acetonyl radical |
1.435 |
1 |
3 |
|
|
1.516 |
1 |
4 |
CH2FCH2OH |
2-fluoroethanol |
1.509 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.490 |
1 |
2 |
|
|
1.326 |
2 |
3 |
C4H6 |
1-Methylcyclopropene |
1.507 |
2 |
3 |
|
|
1.089 |
2 |
6 |
|
|
2.255 |
3 |
6 |
|
|
3.316 |
3 |
10 |
C4H6 |
Bicyclo[1.1.0]butane |
1.485 |
1 |
2 |
|
|
1.495 |
1 |
3 |
|
|
1.495 |
1 |
4 |
|
|
1.495 |
2 |
3 |
|
|
1.495 |
2 |
4 |
CH3COCH3 |
Acetone |
1.514 |
1 |
3 |
|
|
1.514 |
1 |
4 |
CH3CH2CHO |
Propanal |
1.522 |
1 |
2 |
|
|
1.505 |
2 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
1.514 |
1 |
4 |
|
|
1.514 |
1 |
5 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
1.517 |
1 |
2 |
|
|
1.530 |
2 |
3 |
CH2CHCH2CH3 |
1-Butene |
1.534 |
1 |
2 |
|
|
1.500 |
2 |
3 |
|
|
1.327 |
3 |
4 |
C3H7OH |
1-Propanol |
1.528 |
1 |
2 |
|
|
1.519 |
2 |
3 |
CH3CH2CH2CH3 |
Butane |
1.529 |
1 |
2 |
|
|
1.528 |
1 |
3 |
|
|
1.528 |
2 |
4 |
C3O2 |
Carbon suboxide |
1.271 |
1 |
2 |
|
|
1.271 |
1 |
3 |
C3H2O2 |
Propiolic acid |
1.445 |
1 |
2 |
|
|
1.197 |
2 |
3 |
CH2ClCCCl |
1,3-dichloropropyne |
1.199 |
1 |
2 |
|
|
1.442 |
2 |
3 |
CHCl2CCH |
3,3-dichloropropyne |
1.197 |
1 |
2 |
|
|
1.440 |
2 |
3 |
C2H2N2O |
Furazan |
1.419 |
4 |
5 |
C3H3NO |
Isoxazole |
1.420 |
1 |
2 |
|
|
1.353 |
1 |
3 |
C5H4 |
pentatetraene |
1.272 |
1 |
2 |
|
|
1.272 |
1 |
3 |
|
|
1.307 |
2 |
4 |
|
|
1.307 |
3 |
5 |
C3H4N2 |
4H-Imidazole |
1.496 |
4 |
5 |
C4H4O |
Furan |
1.354 |
2 |
4 |
|
|
1.354 |
3 |
5 |
|
|
1.432 |
4 |
5 |
C2H4O3 |
1,2,3-trioxolane |
1.554 |
4 |
5 |
CH2CHSCHCH2 |
Divinyl sulfide |
1.328 |
2 |
4 |
|
|
1.330 |
3 |
5 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.554 |
1 |
2 |
|
|
1.554 |
1 |
3 |
|
|
1.554 |
1 |
4 |
|
|
1.554 |
2 |
5 |
|
|
1.554 |
3 |
5 |
|
|
1.554 |
4 |
5 |
C2O4-- |
oxalate anion |
1.574 |
1 |
2 |
C2H2N4 |
sym-tetrazine |
2.525 |
1 |
2 |
C3H2O3 |
vinylene carbonate |
1.325 |
5 |
6 |
C6H4 |
Benzyne |
1.240 |
1 |
2 |
|
|
1.379 |
1 |
3 |
|
|
1.379 |
2 |
4 |
|
|
1.407 |
3 |
5 |
|
|
1.407 |
4 |
6 |
|
|
1.401 |
5 |
6 |
C6H5- |
phenyl anion |
1.413 |
1 |
2 |
|
|
1.413 |
1 |
3 |
|
|
1.399 |
2 |
4 |
|
|
1.399 |
3 |
5 |
|
|
1.394 |
4 |
6 |
|
|
1.394 |
5 |
6 |
C6H6 |
Benzene |
1.391 |
1 |
2 |
|
|
1.391 |
1 |
6 |
|
|
1.391 |
2 |
3 |
|
|
1.391 |
3 |
4 |
|
|
1.391 |
4 |
5 |
|
|
1.391 |
5 |
6 |
C4H6O2 |
γ–Butyrolactone |
1.522 |
1 |
2 |
|
|
1.528 |
2 |
3 |
|
|
1.533 |
3 |
4 |
C4H8O2 |
Ethyl acetate |
1.506 |
1 |
2 |
|
|
1.512 |
5 |
6 |
C4H8O2 |
1,3-Dioxane |
1.526 |
4 |
6 |
|
|
1.526 |
5 |
6 |
C6H12 |
(1r,3r)-1,3-dimethylcyclobutane |
1.552 |
1 |
3 |
|
|
1.555 |
1 |
4 |
|
|
1.552 |
2 |
3 |
|
|
1.555 |
2 |
4 |
|
|
1.519 |
3 |
5 |
|
|
1.524 |
4 |
6 |
C5H4O2 |
furfural |
1.363 |
2 |
3 |
|
|
1.418 |
3 |
5 |
|
|
1.367 |
4 |
5 |
|
|
1.452 |
4 |
6 |
C6H12O |
Oxepane |
1.535 |
2 |
3 |
|
|
1.534 |
3 |
4 |
|
|
1.535 |
4 |
5 |
|
|
1.531 |
5 |
6 |
|
|
1.526 |
6 |
7 |
C6H4F2 |
orthodifluorobenzene |
1.386 |
1 |
2 |
|
|
1.382 |
1 |
6 |
|
|
1.382 |
2 |
3 |
|
|
1.387 |
3 |
4 |
|
|
1.390 |
4 |
5 |
|
|
1.387 |
5 |
6 |
C6H4F2 |
1,4-difluorobenzene |
1.385 |
1 |
3 |
|
|
1.385 |
1 |
4 |
|
|
1.385 |
2 |
5 |
|
|
1.385 |
2 |
6 |
|
|
1.390 |
3 |
6 |
|
|
1.390 |
4 |
5 |
C6H5CHO |
benzaldehyde |
1.398 |
1 |
2 |
|
|
1.395 |
1 |
6 |
|
|
1.478 |
1 |
7 |
|
|
1.385 |
2 |
3 |
|
|
1.394 |
3 |
4 |
|
|
1.390 |
4 |
5 |
|
|
1.389 |
5 |
6 |
C8H8 |
cubane |
1.568 |
1 |
2 |
|
|
1.568 |
1 |
3 |
|
|
1.568 |
1 |
5 |
|
|
1.568 |
2 |
4 |
|
|
1.568 |
2 |
6 |
|
|
1.568 |
3 |
4 |
|
|
1.568 |
3 |
7 |
|
|
1.568 |
4 |
8 |
|
|
1.568 |
5 |
6 |
|
|
1.568 |
5 |
7 |
|
|
1.568 |
6 |
8 |
|
|
1.568 |
7 |
8 |
C6H12N2 |
Triethylenediamine |
1.562 |
3 |
6 |
|
|
1.562 |
4 |
8 |
|
|
1.562 |
5 |
7 |
C6H12O2 |
Hexanoic acid |
1.528 |
1 |
2 |
|
|
1.529 |
2 |
3 |
|
|
1.529 |
3 |
4 |
|
|
1.525 |
4 |
5 |
|
|
1.508 |
5 |
6 |
C6H12O2 |
Methyl pivalate |
1.532 |
1 |
2 |
|
|
1.531 |
2 |
3 |
|
|
1.541 |
2 |
4 |
|
|
1.541 |
2 |
5 |
C8H14 |
Bicyclo[2.2.2]octane |
1.531 |
1 |
3 |
|
|
1.531 |
1 |
4 |
|
|
1.531 |
1 |
5 |
|
|
1.531 |
2 |
6 |
|
|
1.531 |
2 |
7 |
|
|
1.531 |
2 |
8 |
|
|
1.548 |
3 |
6 |
|
|
1.548 |
4 |
8 |
|
|
1.548 |
5 |
7 |