Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2H |
Ethynyl radical |
1.195 |
1 |
2 |
C2H+ |
Ethynyl cation |
1.267 |
1 |
2 |
HCCH- |
acetylene anion |
1.239 |
1 |
2 |
CCH2 |
vinylidene |
1.294 |
1 |
2 |
C2H3 |
vinyl |
1.296 |
1 |
2 |
C2H3+ |
vinyl cation |
1.254 |
2 |
3 |
C2H4- |
Ethylene anion |
1.386 |
1 |
2 |
C2H4+ |
Ethylene cation |
1.419 |
1 |
2 |
C2H5+ |
Ethyl cation |
1.396 |
2 |
3 |
C2H6 |
Ethane |
1.509 |
1 |
2 |
C2H6+ |
ethane cation |
1.448 |
1 |
2 |
C3 |
carbon trimer |
1.286 |
1 |
2 |
|
|
1.286 |
1 |
3 |
C3+ |
carbon trimer cation |
1.282 |
1 |
2 |
|
|
1.282 |
1 |
3 |
SiC2 |
Silicon dicarbide |
1.261 |
2 |
3 |
HCCN |
cyanomethylene |
1.332 |
1 |
2 |
HCCO |
ketenyl radical |
1.266 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.189 |
1 |
2 |
HCCF+ |
fluoroacetylene cation |
1.260 |
1 |
2 |
C2H2O |
Oxirene |
1.297 |
2 |
3 |
CH2CO+ |
Ketene cation |
1.399 |
1 |
2 |
CH2CS |
Thioketene |
1.306 |
1 |
2 |
C3H3 |
cyclopropenyl radical |
1.429 |
1 |
3 |
|
|
1.429 |
1 |
4 |
|
|
1.335 |
3 |
4 |
CH3CN- |
acetonitrile anion |
1.471 |
1 |
2 |
CH3CN+ |
Acetonitrile cation |
1.437 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.333 |
1 |
2 |
CH2CHF+ |
fluoroethene cation |
1.431 |
1 |
2 |
C2H3Cl |
Ethene, chloro- |
1.326 |
1 |
2 |
C2H3I |
Vinyl iodide |
1.316 |
1 |
2 |
CH3CCH |
propyne |
1.433 |
1 |
2 |
|
|
1.192 |
2 |
3 |
CH2CCH2 |
allene |
1.297 |
1 |
2 |
|
|
1.297 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.484 |
2 |
3 |
C2H4S |
Thiirane |
1.490 |
2 |
3 |
CH3CHS |
Thioacetaldehyde |
1.481 |
1 |
2 |
CH2CH2Cl |
2-chloroethyl radical |
1.457 |
1 |
2 |
C2H5F |
fluoroethane |
1.521 |
1 |
2 |
CH3CH2Cl |
Ethyl chloride |
1.502 |
1 |
2 |
C2H5Br |
Ethyl bromide |
1.490 |
1 |
2 |
C2H5I |
Ethyl iodide |
1.491 |
1 |
2 |
C3H6 |
Cyclopropane |
1.499 |
1 |
2 |
|
|
1.499 |
1 |
3 |
|
|
1.499 |
2 |
3 |
CH2CHCH3 |
Propene |
1.480 |
1 |
2 |
|
|
1.328 |
2 |
3 |
C2H6N+ |
aziridine, protonated |
1.494 |
2 |
3 |
CH3CH2SH |
ethanethiol |
1.508 |
1 |
2 |
CH3CHCH3 |
Isopropyl radical |
1.463 |
1 |
2 |
|
|
1.463 |
1 |
3 |
C3H7 |
n-Propyl radical |
1.463 |
1 |
2 |
|
|
1.513 |
2 |
3 |
C3H7+ |
cyclopropane, protonated |
1.431 |
1 |
2 |
|
|
1.562 |
1 |
3 |
|
|
2.338 |
2 |
3 |
CH3CH2NH2 |
Ethylamine |
1.518 |
2 |
3 |
C4 |
Carbon tetramer |
1.323 |
1 |
2 |
|
|
1.248 |
1 |
3 |
|
|
1.248 |
2 |
4 |
C4+ |
Carbon tetramer cation |
1.376 |
1 |
2 |
|
|
1.181 |
1 |
3 |
|
|
1.181 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.298 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.526 |
1 |
2 |
C2H2O2+ |
Ethanedial cation |
2.093 |
1 |
2 |
C3H2O |
Propadienal |
1.300 |
1 |
2 |
|
|
1.278 |
2 |
3 |
CH2CF2 |
Ethene, 1,1-difluoro- |
1.337 |
1 |
2 |
CH2ClCHO |
chloroacetaldehyde |
1.508 |
1 |
2 |
NH2CCNH2 |
Diaminoacetylene |
1.202 |
1 |
2 |
CH3COOH |
Acetic acid |
1.497 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.482 |
1 |
2 |
|
|
1.329 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.515 |
1 |
2 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
1.535 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.540 |
1 |
2 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
1.504 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.481 |
1 |
2 |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.493 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.515 |
1 |
2 |
|
|
1.449 |
2 |
3 |
CH3CSNH2 |
Ethanethioamide |
1.500 |
1 |
3 |
CH2FCH2OH |
2-fluoroethanol |
1.540 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.496 |
1 |
2 |
|
|
1.326 |
2 |
3 |
C4H6 |
1-Methylcyclopropene |
1.485 |
2 |
3 |
|
|
1.098 |
2 |
6 |
|
|
2.256 |
3 |
6 |
|
|
3.320 |
3 |
10 |
H2NCHCHNH2 |
diaminoethylene |
1.347 |
1 |
2 |
CH3COCH3- |
acetone anion |
1.496 |
1 |
3 |
|
|
1.496 |
1 |
4 |
CH3COCH3 |
Acetone |
1.505 |
1 |
3 |
|
|
1.505 |
1 |
4 |
C3H6O |
Oxetane |
1.544 |
2 |
3 |
|
|
1.544 |
2 |
4 |
C3H6S |
Thietane |
1.533 |
2 |
4 |
|
|
1.533 |
3 |
4 |
CH2FCH2CH3 |
1-Fluoropropane |
1.529 |
1 |
2 |
|
|
1.510 |
2 |
3 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
1.512 |
1 |
2 |
|
|
1.512 |
2 |
3 |
C3H7OH |
1-Propanol |
1.512 |
1 |
2 |
|
|
1.527 |
2 |
3 |
C3O2+ |
Carbon suboxide cation |
1.317 |
1 |
2 |
|
|
1.317 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.516 |
1 |
2 |
C2H2N2O |
Furazan |
1.454 |
4 |
5 |
C3H3NO |
Isoxazole |
1.445 |
1 |
2 |
|
|
1.371 |
1 |
3 |
C3H3NS |
Thiazole |
1.368 |
3 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.557 |
1 |
2 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
1.506 |
1 |
2 |
C4H4O |
Furan |
1.373 |
2 |
4 |
|
|
1.373 |
3 |
5 |
|
|
1.441 |
4 |
5 |
C4H4O+ |
Furan cation |
1.438 |
2 |
4 |
|
|
1.438 |
3 |
5 |
|
|
1.387 |
4 |
5 |
C4H5N |
Pyrrole |
1.390 |
3 |
5 |
|
|
1.390 |
4 |
6 |
|
|
1.421 |
5 |
6 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
1.334 |
1 |
2 |
|
|
1.457 |
2 |
3 |
|
|
1.330 |
3 |
4 |
C5H6 |
Propellane |
1.536 |
1 |
2 |
|
|
1.536 |
1 |
5 |
|
|
1.536 |
2 |
3 |
|
|
1.580 |
2 |
5 |
|
|
2.282 |
3 |
4 |
|
|
1.536 |
3 |
5 |
|
|
1.536 |
4 |
5 |
C4H6N+ |
pyrrole, beta-protonated |
1.493 |
2 |
4 |
|
|
1.357 |
3 |
5 |
|
|
1.497 |
4 |
5 |
CHOCHCHCH3 |
2-Butenal |
1.478 |
1 |
2 |
|
|
1.336 |
2 |
3 |
|
|
1.479 |
3 |
4 |
CH2CHSCHCH2 |
Divinyl sulfide |
1.329 |
2 |
4 |
|
|
1.329 |
3 |
5 |
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 |
1.572 |
1 |
2 |
|
|
1.572 |
1 |
3 |
|
|
1.572 |
1 |
4 |
|
|
1.572 |
2 |
5 |
|
|
1.572 |
3 |
5 |
|
|
1.572 |
4 |
5 |
C5H10 |
Cyclopentane |
1.525 |
1 |
4 |
|
|
1.524 |
1 |
5 |
|
|
1.528 |
2 |
3 |
|
|
1.525 |
2 |
5 |
|
|
1.528 |
3 |
4 |
C4H9SH |
1-Butanethiol |
1.516 |
2 |
3 |
|
|
1.522 |
3 |
4 |
|
|
1.512 |
4 |
5 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
1.534 |
1 |
3 |
|
|
1.531 |
1 |
4 |
|
|
1.531 |
1 |
5 |
C4F2 |
difluorobutadiyne |
1.365 |
1 |
2 |
|
|
1.192 |
1 |
3 |
|
|
1.192 |
2 |
4 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.355 |
1 |
2 |
C2Br4 |
tetrabromoethene |
1.297 |
1 |
2 |
C3H2O3 |
vinylene carbonate |
1.352 |
5 |
6 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
1.588 |
1 |
2 |
CHCl2CHCl2 |
Ethane, 1,1,2,2-tetrachloro- |
1.509 |
1 |
2 |
CH2ClCCl3 |
1,1,1,2-tetrachloroethane |
1.506 |
1 |
2 |
C6H6 |
Dewar Benzene |
1.619 |
1 |
2 |
|
|
1.095 |
1 |
3 |
|
|
1.521 |
1 |
5 |
|
|
1.521 |
1 |
6 |
|
|
1.095 |
2 |
4 |
C4H6O2 |
γ–Butyrolactone |
1.512 |
1 |
2 |
|
|
1.527 |
2 |
3 |
|
|
1.538 |
3 |
4 |
C6H7+ |
benzene, protonated |
1.465 |
1 |
2 |
|
|
1.465 |
1 |
3 |
|
|
1.371 |
2 |
4 |
|
|
1.371 |
3 |
5 |
|
|
1.406 |
4 |
6 |
|
|
1.406 |
5 |
6 |
C4H8O2 |
Ethyl acetate |
1.502 |
1 |
2 |
|
|
1.517 |
5 |
6 |
C6H10 |
3-Hexyne |
1.192 |
1 |
2 |
|
|
1.439 |
1 |
3 |
|
|
1.439 |
2 |
4 |
|
|
1.516 |
3 |
5 |
|
|
1.516 |
4 |
6 |
C5H10O |
3-Pentanone |
1.517 |
2 |
3 |
|
|
1.517 |
2 |
4 |
|
|
1.510 |
3 |
5 |
|
|
1.510 |
4 |
6 |
C6H12 |
(E)-hex-3-ene |
1.333 |
1 |
2 |
|
|
1.488 |
1 |
3 |
|
|
1.488 |
2 |
4 |
|
|
1.514 |
3 |
5 |
|
|
1.514 |
4 |
6 |
C4H6(CH3)2 |
1,1-dimethylcyclobutane |
1.556 |
1 |
3 |
|
|
1.556 |
1 |
4 |
|
|
1.512 |
1 |
5 |
|
|
1.512 |
1 |
6 |
|
|
1.540 |
2 |
3 |
|
|
1.540 |
2 |
4 |
CH(CN)3 |
tricyanomethane |
1.460 |
1 |
3 |
|
|
1.460 |
1 |
4 |
|
|
1.460 |
1 |
5 |
HN=C=C(CN)2 |
Dicyanoketenimine |
1.334 |
1 |
2 |
|
|
1.418 |
1 |
4 |
|
|
1.418 |
1 |
5 |
C7H7 |
cycloheptatrienyl radical |
1.353 |
1 |
2 |
|
|
3.136 |
1 |
7 |
|
|
2.502 |
2 |
3 |
|
|
3.143 |
3 |
4 |
|
|
3.128 |
4 |
5 |
|
|
2.525 |
5 |
6 |
|
|
1.421 |
6 |
7 |
C6H12O |
Oxepane |
1.527 |
2 |
3 |
|
|
1.520 |
3 |
4 |
|
|
1.522 |
4 |
5 |
|
|
1.518 |
5 |
6 |
|
|
1.528 |
6 |
7 |
C3H7OC3H7 |
di-n-propyl ether |
1.526 |
2 |
4 |
|
|
1.526 |
3 |
5 |
|
|
1.512 |
4 |
6 |
|
|
1.512 |
5 |
7 |
C6H15N |
triethylamine |
1.516 |
2 |
5 |
|
|
1.516 |
3 |
6 |
|
|
1.516 |
4 |
7 |
C2Cl6 |
hexachloroethane |
1.513 |
1 |
2 |
C6H4F2 |
1,4-difluorobenzene |
1.401 |
1 |
3 |
|
|
1.401 |
1 |
4 |
|
|
1.401 |
2 |
5 |
|
|
1.401 |
2 |
6 |
|
|
1.388 |
3 |
6 |
|
|
1.388 |
4 |
5 |
C6H5NO |
nitrosobenzene |
1.398 |
1 |
2 |
|
|
1.399 |
1 |
6 |
|
|
1.389 |
2 |
3 |
|
|
1.392 |
3 |
4 |
|
|
1.391 |
4 |
5 |
|
|
1.390 |
5 |
6 |
C6H5CHO |
benzaldehyde |
1.396 |
1 |
2 |
|
|
1.397 |
1 |
6 |
|
|
1.484 |
1 |
7 |
|
|
1.391 |
2 |
3 |
|
|
1.391 |
3 |
4 |
|
|
1.392 |
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 |
C8H16 |
cyclooctane |
1.520 |
1 |
2 |
|
|
1.520 |
1 |
3 |
|
|
1.524 |
2 |
4 |
|
|
1.524 |
3 |
5 |
|
|
1.526 |
4 |
6 |
|
|
1.526 |
5 |
7 |
|
|
1.524 |
6 |
8 |
|
|
1.524 |
7 |
8 |
C3F6 |
hexafluoropropene |
1.354 |
1 |
2 |
|
|
1.533 |
2 |
3 |
C19H16 |
Triphenylmethane |
1.509 |
1 |
3 |
|
|
1.509 |
1 |
4 |
|
|
1.509 |
1 |
5 |
|
|
1.396 |
3 |
6 |
|
|
1.398 |
3 |
9 |
|
|
1.396 |
4 |
7 |
|
|
1.398 |
4 |
10 |
|
|
1.396 |
5 |
8 |
|
|
1.398 |
5 |
11 |
|
|
1.391 |
6 |
12 |
|
|
1.391 |
7 |
13 |
|
|
1.391 |
8 |
14 |
|
|
1.390 |
9 |
15 |
|
|
1.390 |
10 |
16 |
|
|
1.390 |
11 |
17 |
|
|
1.390 |
12 |
18 |
|
|
1.390 |
13 |
19 |
|
|
1.390 |
14 |
20 |
|
|
1.391 |
15 |
18 |
|
|
1.391 |
16 |
19 |
|
|
1.391 |
17 |
20 |
C60 |
Buckminsterfullerene |
1.457 |
1 |
2 |
|
|
1.457 |
1 |
5 |
|
|
1.384 |
1 |
58 |
|
|
1.457 |
2 |
3 |
|
|
1.384 |
2 |
15 |
|
|
1.457 |
3 |
4 |
|
|
1.384 |
3 |
12 |
|
|
1.457 |
4 |
5 |
|
|
1.384 |
4 |
9 |
|
|
1.384 |
5 |
6 |
|
|
1.457 |
6 |
7 |
|
|
1.457 |
6 |
60 |
|
|
1.384 |
7 |
8 |
|
|
1.457 |
7 |
29 |
|
|
1.457 |
8 |
9 |
|
|
1.457 |
8 |
26 |
|
|
1.457 |
9 |
10 |
|
|
1.384 |
10 |
11 |
|
|
1.457 |
10 |
25 |
|
|
1.457 |
11 |
12 |
|
|
1.457 |
11 |
22 |
|
|
1.457 |
12 |
13 |
|
|
1.384 |
13 |
14 |
|
|
1.457 |
13 |
21 |
|
|
1.457 |
14 |
15 |
|
|
1.457 |
14 |
18 |
|
|
1.457 |
15 |
16 |
|
|
1.457 |
16 |
17 |
|
|
1.384 |
16 |
57 |
|
|
1.457 |
17 |
18 |
|
|
1.384 |
17 |
43 |
|
|
1.384 |
18 |
19 |
|
|
1.457 |
19 |
20 |
|
|
1.457 |
19 |
41 |
|
|
1.384 |
20 |
21 |
|
|
1.457 |
20 |
39 |
|
|
1.457 |
21 |
22 |
|
|
1.384 |
22 |
23 |
|
|
1.457 |
23 |
24 |
|
|
1.457 |
23 |
38 |
|
|
1.384 |
24 |
25 |
|
|
1.457 |
24 |
36 |
|
|
1.457 |
25 |
26 |
|
|
1.384 |
26 |
27 |
|
|
1.457 |
27 |
28 |
|
|
1.457 |
27 |
35 |
|
|
1.384 |
28 |
29 |
|
|
1.457 |
28 |
33 |
|
|
1.457 |
29 |
30 |
|
|
1.384 |
30 |
31 |
|
|
1.457 |
30 |
60 |
|
|
1.457 |
31 |
32 |
|
|
1.457 |
31 |
54 |
|
|
1.384 |
32 |
33 |
|
|
1.457 |
32 |
52 |
|
|
1.457 |
33 |
34 |
|
|
1.457 |
34 |
35 |
|
|
1.384 |
34 |
50 |
|
|
1.384 |
35 |
36 |
|
|
1.457 |
36 |
37 |
|
|
1.457 |
37 |
38 |
|
|
1.384 |
37 |
49 |
|
|
1.384 |
38 |
39 |
|
|
1.457 |
39 |
40 |
|
|
1.457 |
40 |
41 |
|
|
1.384 |
40 |
48 |
|
|
1.384 |
41 |
42 |
|
|
1.457 |
42 |
43 |
|
|
1.457 |
42 |
46 |
|
|
1.457 |
43 |
44 |
|
|
1.457 |
44 |
45 |
|
|
1.384 |
44 |
56 |
|
|
1.457 |
45 |
46 |
|
|
1.384 |
45 |
53 |
|
|
1.384 |
46 |
47 |
|
|
1.457 |
47 |
48 |
|
|
1.457 |
47 |
51 |
|
|
1.457 |
48 |
49 |
|
|
1.457 |
49 |
50 |
|
|
1.457 |
50 |
51 |
|
|
1.384 |
51 |
52 |
|
|
1.457 |
52 |
53 |
|
|
1.457 |
53 |
54 |
|
|
1.384 |
54 |
55 |
|
|
1.457 |
55 |
56 |
|
|
1.457 |
55 |
59 |
|
|
1.457 |
56 |
57 |
|
|
1.457 |
57 |
58 |
|
|
1.457 |
58 |
59 |
|
|
1.384 |
59 |
60 |