Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/6-311G**
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1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.435 | 0.150 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C2H | Ethynyl radical | 1.220 |
Highest value | C2H3+ | vinyl cation | 2.345 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2+ | carbon diatomic cation | 1.414 | 1 | 2 |
C2H | Ethynyl radical | 1.220 | 1 | 2 |
C2H2+ | acetylene cation | 1.258 | 1 | 2 |
C2H3 | vinyl | 1.317 | 1 | 2 |
C2H3+ | vinyl cation | 2.345 | 2 | 3 |
C2H4+ | Ethylene cation | 1.419 | 1 | 2 |
C3 | carbon trimer | 1.304 | 1 | 2 |
1.304 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.373 | 1 | 2 |
HCCN | cyanomethylene | 1.336 | 1 | 2 |
HCCO | ketenyl radical | 1.306 | 1 | 2 |
HCCF+ | fluoroacetylene cation | 1.251 | 1 | 2 |
C3H3- | Propargyl anion | 1.361 | 1 | 2 |
1.282 | 2 | 3 | ||
C3H3 | cyclopropenyl radical | 1.467 | 1 | 3 |
1.467 | 1 | 4 | ||
1.325 | 3 | 4 | ||
C3H3+ | cyclopropenyl cation | 1.373 | 1 | 2 |
1.373 | 1 | 3 | ||
1.373 | 2 | 3 | ||
CH3CN- | acetonitrile anion | 1.611 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.668 | 2 | 3 |
CH2CHO | Vinyloxy radical | 1.441 | 1 | 3 |
CH2CHF | Ethene, fluoro- | 1.329 | 1 | 2 |
CH3CHN | methylmethaniminyl radical | 1.512 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.501 | 1 | 2 |
CH2CH2Cl | 2-chloroethyl radical | 1.476 | 1 | 2 |
CH3CHCH | 1-propenyl radical | 1.319 | 1 | 2 |
1.507 | 1 | 3 | ||
CH3CH2O | Ethoxy radical | 1.523 | 1 | 2 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.489 | 1 | 2 |
CH2CH2OH | 2-hydroxy ethyl radical | 1.491 | 2 | 3 |
CH3CHCH3 | Isopropyl radical | 1.494 | 1 | 2 |
1.494 | 1 | 3 | ||
C3H7 | n-Propyl radical | 1.494 | 1 | 2 |
1.531 | 2 | 3 | ||
C4 | Carbon tetramer | 1.298 | 1 | 2 |
1.323 | 1 | 3 | ||
1.323 | 2 | 4 | ||
C2H2O2 | Ethanedial | 1.522 | 1 | 2 |
C3H3N+ | acrylonitrile cation | 1.388 | 1 | 3 |
1.412 | 3 | 5 | ||
C2H4F2 | 1,2-difluoroethane | 1.515 | 1 | 2 |
CH3COCH2 | Acetonyl radical | 1.456 | 1 | 3 |
1.518 | 1 | 4 | ||
C2H5OO | ethylperoxy radical | 1.512 | 1 | 2 |
CH3COCH3- | acetone anion | 1.526 | 1 | 3 |
1.526 | 1 | 4 | ||
C3H3N2 | imidazolyl radical | 1.478 | 4 | 5 |
C3H4N2 | 1H-Imidazole | 1.381 | 3 | 5 |
C4H4N | pyrrolide radical | 1.464 | 2 | 4 |
1.464 | 3 | 5 | ||
1.365 | 4 | 5 | ||
C6H5CHO | benzaldehyde | 1.403 | 1 | 2 |
1.401 | 1 | 6 | ||
1.486 | 1 | 7 | ||
1.394 | 2 | 3 | ||
1.402 | 3 | 4 | ||
1.399 | 4 | 5 | ||
1.398 | 5 | 6 |