Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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G3MP2
35 | ||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.428 | 0.103 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF | Fluoroacetylene | 1.177 |
Highest value | C3H4O | Cyclopropanone | 1.557 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2 | Carbon diatomic | 1.245 | 1 | 2 |
C2+ | carbon diatomic cation | 1.377 | 1 | 2 |
C2H- | Ethynyl anion | 1.228 | 1 | 2 |
C2H | Ethynyl radical | 1.215 | 1 | 2 |
C2H2+ | acetylene cation | 1.229 | 1 | 2 |
C2H3 | vinyl | 1.328 | 1 | 2 |
C2H3+ | vinyl cation | 1.262 | 2 | 3 |
C2H4 | Ethylene | 1.317 | 1 | 2 |
C2H5 | Ethyl radical | 1.498 | 1 | 2 |
C2H6 | Ethane | 1.527 | 1 | 2 |
HCCO | ketenyl radical | 1.247 | 1 | 2 |
HCCF | Fluoroacetylene | 1.177 | 1 | 2 |
C2H2O | Oxirene | 1.244 | 2 | 3 |
C3H3 | Propargyl radical | 1.381 | 1 | 2 |
1.218 | 2 | 3 | ||
CH3CN | Acetonitrile | 1.468 | 1 | 2 |
CH3CO | Acetyl radical | 1.513 | 1 | 2 |
CH2CHF | Ethene, fluoro- | 1.309 | 1 | 2 |
CH3CCH | propyne | 1.468 | 1 | 2 |
1.187 | 2 | 3 | ||
CH2CCH2 | allene | 1.296 | 1 | 2 |
1.296 | 1 | 3 | ||
CH3CHO | Acetaldehyde | 1.504 | 1 | 2 |
C2H4S | Thiirane | 1.473 | 2 | 3 |
CH3CHS | Thioacetaldehyde | 1.497 | 1 | 2 |
C3H5 | Allyl radical | 1.390 | 1 | 3 |
1.390 | 1 | 4 | ||
C2H5Br | Ethyl bromide | 1.517 | 1 | 2 |
CH3CH2SH | ethanethiol | 1.525 | 1 | 2 |
CH3CHCH3 | Isopropyl radical | 1.500 | 1 | 2 |
1.500 | 1 | 3 | ||
C3H7 | n-Propyl radical | 1.500 | 1 | 2 |
1.530 | 2 | 3 | ||
C3H8 | Propane | 1.528 | 1 | 2 |
1.528 | 1 | 3 | ||
C4 | Carbon tetramer | 1.281 | 1 | 2 |
1.297 | 1 | 3 | ||
1.297 | 2 | 4 | ||
C2N2 | Cyanogen | 1.397 | 1 | 2 |
C4H2 | Diacetylene | 1.389 | 1 | 2 |
1.187 | 1 | 3 | ||
1.187 | 2 | 4 | ||
C2H2O2 | Ethanedial | 1.517 | 1 | 2 |
C3H3N+ | acrylonitrile cation | 1.383 | 1 | 3 |
1.396 | 3 | 5 | ||
C3H4O | Cyclopropanone | 1.462 | 1 | 3 |
1.462 | 1 | 4 | ||
1.557 | 3 | 4 | ||
C2H4F2 | 1,2-difluoroethane | 1.504 | 1 | 2 |
C4H8 | cyclobutane | 1.545 | 1 | 3 |
1.545 | 1 | 4 | ||
1.545 | 2 | 3 | ||
1.545 | 2 | 4 | ||
CH3CH(CH3)CH3 | Isobutane | 1.531 | 1 | 3 |
1.531 | 1 | 4 | ||
1.531 | 1 | 5 | ||
C4H5N | Pyrrole | 1.358 | 3 | 5 |
1.358 | 4 | 6 | ||
1.427 | 5 | 6 | ||
CH3OCH2CN | Methoxyacetonitrile | 1.488 | 3 | 4 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 1.521 | 1 | 4 |
1.521 | 1 | 5 | ||
C5H10 | Cyclopentane | 1.534 | 1 | 4 |
1.531 | 1 | 5 | ||
1.551 | 2 | 3 | ||
1.537 | 2 | 5 | ||
1.548 | 3 | 4 | ||
C5H10O | 3-Pentanone | 1.520 | 2 | 3 |
1.520 | 2 | 4 | ||
1.524 | 3 | 5 | ||
1.524 | 4 | 6 | ||
C6H5CH2 | benzyl radical | 1.428 | 1 | 2 |
1.428 | 1 | 6 | ||
1.405 | 1 | 7 | ||
1.390 | 2 | 3 | ||
1.405 | 3 | 4 | ||
1.405 | 4 | 5 | ||
1.390 | 5 | 6 | ||
C5H8O2 | Acetylacetone | 1.528 | 1 | 2 |
1.528 | 1 | 3 | ||
1.508 | 2 | 4 | ||
1.508 | 3 | 5 | ||
C6H4F2 | 1,4-difluorobenzene | 1.378 | 1 | 3 |
1.378 | 1 | 4 | ||
1.378 | 2 | 5 | ||
1.378 | 2 | 6 | ||
1.385 | 3 | 6 | ||
1.385 | 4 | 5 | ||
C6H5CHO | benzaldehyde | 1.392 | 1 | 2 |
1.388 | 1 | 6 | ||
1.483 | 1 | 7 | ||
1.381 | 2 | 3 | ||
1.390 | 3 | 4 | ||
1.385 | 4 | 5 | ||
1.386 | 5 | 6 | ||
C8H14 | Bicyclo[2.2.2]octane | 1.536 | 1 | 3 |
1.536 | 1 | 4 | ||
1.536 | 1 | 5 | ||
1.536 | 2 | 6 | ||
1.536 | 2 | 7 | ||
1.536 | 2 | 8 | ||
1.552 | 3 | 6 | ||
1.552 | 4 | 8 | ||
1.552 | 5 | 7 | ||
C10H8 | naphthalene | 1.358 | 1 | 2 |
1.420 | 1 | 9 | ||
1.416 | 2 | 3 | ||
1.358 | 3 | 4 | ||
1.420 | 4 | 10 | ||
1.358 | 5 | 6 | ||
1.420 | 5 | 10 | ||
1.416 | 6 | 7 | ||
1.358 | 7 | 8 | ||
1.420 | 8 | 9 | ||
1.409 | 9 | 10 |