Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2H |
Ethynyl radical |
1.195 |
1 |
2 |
C2H+ |
Ethynyl cation |
1.183 |
1 |
2 |
HCCH- |
acetylene anion |
1.239 |
1 |
2 |
C2H2+ |
acetylene cation |
1.276 |
1 |
2 |
C2H3+ |
vinyl cation |
1.250 |
2 |
3 |
C2H4+ |
Ethylene cation |
1.418 |
1 |
2 |
C2H5+ |
Ethyl cation |
1.429 |
2 |
3 |
C2H6 |
Ethane |
1.523 |
1 |
2 |
C3 |
carbon trimer |
1.281 |
1 |
2 |
|
|
1.281 |
1 |
3 |
SiC2 |
Silicon dicarbide |
1.246 |
2 |
3 |
HCCN |
cyanomethylene |
1.316 |
1 |
2 |
HCCO |
ketenyl radical |
1.269 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.201 |
1 |
2 |
C2H2O |
Oxirene |
1.300 |
2 |
3 |
CH2CS |
Thioketene |
1.299 |
1 |
2 |
C3H3 |
Propargyl radical |
1.370 |
1 |
2 |
|
|
1.219 |
2 |
3 |
C3H3+ |
Propargyl cation |
1.351 |
1 |
2 |
|
|
1.230 |
2 |
3 |
C3H3 |
cyclopropenyl radical |
1.437 |
1 |
3 |
|
|
1.437 |
1 |
4 |
|
|
1.341 |
3 |
4 |
C3H3+ |
cyclopropenyl cation |
1.395 |
1 |
2 |
|
|
1.395 |
1 |
3 |
|
|
1.395 |
2 |
3 |
CH3CN- |
acetonitrile anion |
1.491 |
1 |
2 |
CH3CN+ |
Acetonitrile cation |
1.453 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.327 |
1 |
2 |
CH2CHF+ |
fluoroethene cation |
1.422 |
1 |
2 |
C2H3I |
Vinyl iodide |
1.320 |
1 |
2 |
CH3CCH |
propyne |
1.433 |
1 |
2 |
|
|
1.205 |
2 |
3 |
CH2CCH2 |
allene |
1.300 |
1 |
2 |
|
|
1.300 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.499 |
2 |
3 |
CH2CH2Cl |
2-chloroethyl radical |
1.460 |
1 |
2 |
C3H5 |
Allyl radical |
1.385 |
1 |
3 |
|
|
1.385 |
1 |
4 |
C3H5+ |
Allyl cation |
1.393 |
1 |
3 |
|
|
1.393 |
1 |
4 |
C2H5Br |
Ethyl bromide |
1.509 |
1 |
2 |
C2H5I |
Ethyl iodide |
1.504 |
1 |
2 |
CH2CHCH3 |
Propene |
1.492 |
1 |
2 |
|
|
1.332 |
2 |
3 |
C2H6N+ |
aziridine, protonated |
1.511 |
2 |
3 |
CH3CH2SH |
ethanethiol |
1.512 |
1 |
2 |
CH3CHCH3 |
Isopropyl radical |
1.474 |
1 |
2 |
|
|
1.474 |
1 |
3 |
C3H7 |
n-Propyl radical |
1.471 |
1 |
2 |
|
|
1.528 |
2 |
3 |
C3H7+ |
cyclopropane, protonated |
1.424 |
1 |
2 |
|
|
1.680 |
1 |
3 |
|
|
1.706 |
2 |
3 |
C4 |
Carbon tetramer |
1.333 |
1 |
2 |
|
|
1.240 |
1 |
3 |
|
|
1.240 |
2 |
4 |
C4+ |
Carbon tetramer cation |
1.384 |
1 |
2 |
|
|
1.193 |
1 |
3 |
|
|
1.193 |
2 |
4 |
C4H2+ |
diacetlyene cation |
1.330 |
1 |
2 |
|
|
1.248 |
1 |
3 |
|
|
1.248 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.298 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.543 |
1 |
2 |
C2H2O2+ |
Ethanedial cation |
1.620 |
1 |
2 |
C3H2O |
Propadienal |
1.305 |
1 |
2 |
|
|
1.280 |
2 |
3 |
NH2CCNH2 |
Diaminoacetylene |
1.220 |
1 |
2 |
CH3COOH |
Acetic acid |
1.484 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.489 |
1 |
2 |
|
|
1.331 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.519 |
1 |
2 |
C3H4O |
allenol |
1.318 |
1 |
2 |
|
|
1.303 |
2 |
3 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
1.514 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.555 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.506 |
1 |
2 |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.510 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.527 |
1 |
2 |
|
|
1.455 |
2 |
3 |
CH3C(OH)=NH |
Ethaninidic acid |
1.491 |
1 |
2 |
CH3CSNH2 |
Ethanethioamide |
1.484 |
1 |
3 |
CH2FCH2OH |
2-fluoroethanol |
1.530 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.499 |
1 |
2 |
|
|
1.331 |
2 |
3 |
C4H6 |
1-Methylcyclopropene |
1.513 |
2 |
3 |
|
|
1.086 |
2 |
6 |
|
|
2.268 |
3 |
6 |
|
|
3.341 |
3 |
10 |
H2NCHCHNH2 |
diaminoethylene |
1.352 |
1 |
2 |
CH3COCH3- |
acetone anion |
1.516 |
1 |
3 |
|
|
1.516 |
1 |
4 |
CH3COCH3 |
Acetone |
1.504 |
1 |
3 |
|
|
1.504 |
1 |
4 |
C3H6O |
Oxetane |
1.543 |
2 |
3 |
|
|
1.543 |
2 |
4 |
C3H6O |
Acetone enol |
1.486 |
1 |
2 |
|
|
1.335 |
2 |
3 |
CH2FCH2CH3 |
1-Fluoropropane |
1.530 |
1 |
2 |
|
|
1.525 |
2 |
3 |
C3H7OH |
1-Propanol |
1.525 |
1 |
2 |
|
|
1.530 |
2 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.539 |
1 |
2 |
C2H2N2O |
Furazan |
1.472 |
4 |
5 |
C3H3NO |
Isoxazole |
1.452 |
1 |
2 |
|
|
1.369 |
1 |
3 |
C3H3NS |
Thiazole |
1.365 |
3 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.534 |
1 |
2 |
HOCH2COOH |
Hydroxyacetic acid |
1.518 |
1 |
2 |
C4H5N |
Pyrrole |
1.389 |
3 |
5 |
|
|
1.389 |
4 |
6 |
|
|
1.421 |
5 |
6 |
CH3OCH2CN |
Methoxyacetonitrile |
1.485 |
3 |
4 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
1.332 |
1 |
2 |
|
|
1.463 |
2 |
3 |
|
|
1.333 |
3 |
4 |
C5H6 |
Propellane |
1.548 |
1 |
2 |
|
|
1.548 |
1 |
5 |
|
|
1.548 |
2 |
3 |
|
|
1.616 |
2 |
5 |
|
|
2.287 |
3 |
4 |
|
|
1.548 |
3 |
5 |
|
|
1.548 |
4 |
5 |
C4H6N+ |
pyrrole, beta-protonated |
1.497 |
2 |
4 |
|
|
1.356 |
3 |
5 |
|
|
1.506 |
4 |
5 |
HCOOC2H5 |
Ethyl formate |
1.512 |
1 |
2 |
CHOCHCHCH3 |
2-Butenal |
1.500 |
1 |
2 |
|
|
1.366 |
2 |
3 |
|
|
1.443 |
3 |
4 |
CH2FCH2CH2F |
1,3-difluoropropane |
1.528 |
1 |
2 |
|
|
1.528 |
1 |
3 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
1.507 |
1 |
4 |
|
|
1.507 |
1 |
5 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.573 |
1 |
2 |
|
|
1.573 |
1 |
3 |
|
|
1.573 |
1 |
4 |
|
|
1.573 |
2 |
5 |
|
|
1.573 |
3 |
5 |
|
|
1.573 |
4 |
5 |
C3H8O2 |
1,3-Propanediol |
1.532 |
1 |
2 |
|
|
1.538 |
1 |
3 |
C5H10 |
Cyclopentane |
1.539 |
1 |
4 |
|
|
1.538 |
1 |
5 |
|
|
1.542 |
2 |
3 |
|
|
1.540 |
2 |
5 |
|
|
1.541 |
3 |
4 |
C4H9SH |
1-Butanethiol |
1.524 |
2 |
3 |
|
|
1.538 |
3 |
4 |
|
|
1.527 |
4 |
5 |
C4F2 |
difluorobutadiyne |
1.359 |
1 |
2 |
|
|
1.207 |
1 |
3 |
|
|
1.207 |
2 |
4 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.337 |
1 |
2 |
C2Br4 |
tetrabromoethene |
1.335 |
1 |
2 |
C3H2O3 |
vinylene carbonate |
1.350 |
5 |
6 |
CHCl2CHCl2 |
Ethane, 1,1,2,2-tetrachloro- |
1.526 |
1 |
2 |
CH2ClCCl3 |
1,1,1,2-tetrachloroethane |
1.518 |
1 |
2 |
C6H6 |
Dewar Benzene |
1.613 |
1 |
2 |
|
|
1.082 |
1 |
3 |
|
|
1.526 |
1 |
5 |
|
|
1.526 |
1 |
6 |
|
|
1.082 |
2 |
4 |
C4H6O2 |
2-Propenoic acid, methyl ester |
1.425 |
7 |
9 |
|
|
1.358 |
9 |
12 |
C4H6O2 |
2,3-Butanedione |
1.566 |
1 |
2 |
|
|
1.489 |
1 |
3 |
|
|
1.489 |
2 |
4 |
C6H7+ |
benzene, protonated |
1.477 |
1 |
2 |
|
|
1.477 |
1 |
3 |
|
|
1.372 |
2 |
4 |
|
|
1.372 |
3 |
5 |
|
|
1.413 |
4 |
6 |
|
|
1.413 |
5 |
6 |
C4H8O2 |
Ethyl acetate |
1.489 |
1 |
2 |
|
|
1.513 |
5 |
6 |
C4H9NO |
Propanamide, 2-methyl- |
1.537 |
1 |
8 |
|
|
1.537 |
5 |
8 |
|
|
1.552 |
8 |
13 |
C6H10 |
3-Hexyne |
1.207 |
1 |
2 |
|
|
1.443 |
1 |
3 |
|
|
1.443 |
2 |
4 |
|
|
1.531 |
3 |
5 |
|
|
1.531 |
4 |
6 |
C6H10 |
1,3-Hexadiene, (Z)- |
1.346 |
2 |
4 |
|
|
1.458 |
2 |
12 |
|
|
1.368 |
4 |
6 |
|
|
1.343 |
6 |
9 |
|
|
1.538 |
12 |
16 |
C5H10O |
3-Pentanone |
1.520 |
2 |
3 |
|
|
1.520 |
2 |
4 |
|
|
1.523 |
3 |
5 |
|
|
1.523 |
4 |
6 |
C5H10O |
2-Pentanone |
1.525 |
1 |
2 |
|
|
1.533 |
2 |
3 |
|
|
1.514 |
3 |
4 |
|
|
1.506 |
4 |
5 |
C4H10O2 |
Ethane, 1,2-dimethoxy- |
1.537 |
5 |
6 |
C5H10S |
3-Ethylthio-1-propene |
1.357 |
3 |
5 |
|
|
1.494 |
5 |
8 |
|
|
1.532 |
12 |
16 |
C6H12 |
(E)-2-Hexene |
1.492 |
1 |
2 |
|
|
1.342 |
2 |
3 |
|
|
1.498 |
3 |
4 |
|
|
1.543 |
4 |
5 |
|
|
1.532 |
5 |
6 |
C6H12 |
(E)-hex-3-ene |
1.336 |
1 |
2 |
|
|
1.501 |
1 |
3 |
|
|
1.501 |
2 |
4 |
|
|
1.529 |
3 |
5 |
|
|
1.529 |
4 |
6 |
CH(CN)3 |
tricyanomethane |
1.469 |
1 |
3 |
|
|
1.469 |
1 |
4 |
|
|
1.469 |
1 |
5 |
HN=C=C(CN)2 |
Dicyanoketenimine |
1.347 |
1 |
2 |
|
|
1.422 |
1 |
4 |
|
|
1.422 |
1 |
5 |
C6H5CH3 |
toluene |
1.410 |
1 |
2 |
|
|
1.410 |
1 |
6 |
|
|
1.497 |
1 |
7 |
|
|
1.404 |
2 |
3 |
|
|
1.406 |
3 |
4 |
|
|
1.406 |
4 |
5 |
|
|
1.404 |
5 |
6 |
C5H8O2 |
Acetylacetone |
1.520 |
1 |
2 |
|
|
1.520 |
1 |
3 |
|
|
1.495 |
2 |
4 |
|
|
1.495 |
3 |
5 |
C6H12O |
Oxepane |
1.531 |
2 |
3 |
|
|
1.533 |
3 |
4 |
|
|
1.536 |
4 |
5 |
|
|
1.532 |
5 |
6 |
|
|
1.531 |
6 |
7 |
C7H16 |
3-methylhexane |
1.537 |
1 |
3 |
|
|
1.552 |
1 |
4 |
|
|
1.548 |
1 |
5 |
|
|
1.530 |
4 |
6 |
|
|
1.537 |
5 |
7 |
|
|
1.532 |
7 |
8 |
C2Cl6 |
hexachloroethane |
1.547 |
1 |
2 |
C6H4F2 |
1,4-difluorobenzene |
1.400 |
1 |
3 |
|
|
1.400 |
1 |
4 |
|
|
1.400 |
2 |
5 |
|
|
1.400 |
2 |
6 |
|
|
1.397 |
3 |
6 |
|
|
1.397 |
4 |
5 |
C6H5NO |
nitrosobenzene |
1.408 |
1 |
2 |
|
|
1.405 |
1 |
6 |
|
|
1.394 |
2 |
3 |
|
|
1.402 |
3 |
4 |
|
|
1.398 |
4 |
5 |
|
|
1.398 |
5 |
6 |
C6H5CHO |
benzaldehyde |
1.403 |
1 |
2 |
|
|
1.404 |
1 |
6 |
|
|
1.489 |
1 |
7 |
|
|
1.398 |
2 |
3 |
|
|
1.398 |
3 |
4 |
|
|
1.401 |
4 |
5 |
|
|
1.396 |
5 |
6 |
C8H8 |
cubane |
1.567 |
1 |
2 |
|
|
1.567 |
1 |
3 |
|
|
1.567 |
1 |
5 |
|
|
1.567 |
2 |
4 |
|
|
1.567 |
2 |
6 |
|
|
1.567 |
3 |
4 |
|
|
1.567 |
3 |
7 |
|
|
1.567 |
4 |
8 |
|
|
1.567 |
5 |
6 |
|
|
1.567 |
5 |
7 |
|
|
1.567 |
6 |
8 |
|
|
1.567 |
7 |
8 |
C6H12N2 |
Triethylenediamine |
1.553 |
3 |
6 |
|
|
1.553 |
4 |
8 |
|
|
1.553 |
5 |
7 |
C6H12O2 |
Hexanoic acid |
1.529 |
1 |
2 |
|
|
1.538 |
2 |
3 |
|
|
1.537 |
3 |
4 |
|
|
1.533 |
4 |
5 |
|
|
1.518 |
5 |
6 |
C8H14 |
Bicyclo[2.2.2]octane |
1.555 |
1 |
3 |
|
|
1.555 |
1 |
4 |
|
|
1.555 |
1 |
5 |
|
|
1.555 |
2 |
6 |
|
|
1.555 |
2 |
7 |
|
|
1.555 |
2 |
8 |
|
|
1.546 |
3 |
6 |
|
|
1.546 |
4 |
8 |
|
|
1.546 |
5 |
7 |
C8H16 |
cyclooctane |
1.534 |
1 |
2 |
|
|
1.534 |
1 |
3 |
|
|
1.537 |
2 |
4 |
|
|
1.537 |
3 |
5 |
|
|
1.537 |
4 |
6 |
|
|
1.537 |
5 |
7 |
|
|
1.537 |
6 |
8 |
|
|
1.537 |
7 |
8 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
1.580 |
1 |
2 |
|
|
1.543 |
1 |
3 |
|
|
1.543 |
1 |
4 |
|
|
1.543 |
1 |
5 |
|
|
1.543 |
2 |
6 |
|
|
1.543 |
2 |
7 |
|
|
1.543 |
2 |
8 |
C3F6 |
hexafluoropropene |
1.339 |
1 |
2 |
|
|
1.501 |
2 |
3 |
CH3COC6H5 |
acetophenone |
1.502 |
1 |
2 |
|
|
1.497 |
2 |
3 |
|
|
1.401 |
3 |
5 |
|
|
1.405 |
3 |
6 |
|
|
1.398 |
5 |
7 |
|
|
1.396 |
6 |
8 |
|
|
1.399 |
7 |
9 |
|
|
1.399 |
8 |
9 |
C10H8 |
Azulene |
1.396 |
1 |
3 |
|
|
1.396 |
1 |
4 |
|
|
1.408 |
2 |
9 |
|
|
1.408 |
2 |
10 |
|
|
1.394 |
3 |
5 |
|
|
1.394 |
4 |
6 |
|
|
1.394 |
5 |
7 |
|
|
1.394 |
6 |
8 |
|
|
1.495 |
7 |
8 |
|
|
1.423 |
7 |
9 |
|
|
1.423 |
8 |
10 |
Fe(C5H5)2 |
ferrocene |
1.435 |
2 |
3 |
|
|
1.435 |
2 |
6 |
|
|
1.435 |
3 |
4 |
|
|
1.435 |
4 |
5 |
|
|
1.435 |
5 |
6 |
|
|
1.435 |
7 |
8 |
|
|
1.435 |
7 |
11 |
|
|
1.435 |
8 |
9 |
|
|
1.435 |
9 |
10 |
|
|
1.435 |
10 |
11 |
C12H10N2 |
azobenzene |
1.409 |
3 |
5 |
|
|
1.408 |
3 |
7 |
|
|
1.409 |
4 |
6 |
|
|
1.408 |
4 |
8 |
|
|
1.396 |
5 |
9 |
|
|
1.396 |
6 |
10 |
|
|
1.395 |
7 |
11 |
|
|
1.395 |
8 |
12 |
|
|
1.399 |
9 |
13 |
|
|
1.399 |
10 |
14 |
|
|
1.400 |
11 |
13 |
|
|
1.400 |
12 |
14 |