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/cc-pVTZ
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.427 | 0.155 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C2H | Ethynyl radical | 1.215 |
Highest value | C2H3+ | vinyl cation | 2.336 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2+ | carbon diatomic cation | 1.408 | 1 | 2 |
C2H | Ethynyl radical | 1.215 | 1 | 2 |
C2H2+ | acetylene cation | 1.253 | 1 | 2 |
C2H3 | vinyl | 1.311 | 1 | 2 |
C2H3+ | vinyl cation | 2.336 | 2 | 3 |
C2H4+ | Ethylene cation | 1.411 | 1 | 2 |
C3 | carbon trimer | 1.300 | 1 | 2 |
1.300 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.367 | 1 | 2 |
HCCO | ketenyl radical | 1.302 | 1 | 2 |
HCCF+ | fluoroacetylene cation | 1.248 | 1 | 2 |
C3H3- | Propargyl anion | 1.358 | 1 | 2 |
1.276 | 2 | 3 | ||
C3H3 | cyclopropenyl radical | 1.460 | 1 | 3 |
1.460 | 1 | 4 | ||
1.320 | 3 | 4 | ||
C3H3+ | cyclopropenyl cation | 1.366 | 1 | 2 |
1.366 | 1 | 3 | ||
1.366 | 2 | 3 | ||
CH3CN- | acetonitrile anion | 1.582 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.664 | 2 | 3 |
CH2CHO | Vinyloxy radical | 1.431 | 1 | 3 |
CH2CHF | Ethene, fluoro- | 1.324 | 1 | 2 |
CH3CHN | methylmethaniminyl radical | 1.505 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.491 | 1 | 2 |
CH2CH2Cl | 2-chloroethyl radical | 1.468 | 1 | 2 |
CH3CHCH | 1-propenyl radical | 1.313 | 1 | 2 |
1.500 | 1 | 3 | ||
CH3CH2O | Ethoxy radical | 1.517 | 1 | 2 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.480 | 1 | 2 |
CH2CH2OH | 2-hydroxy ethyl radical | 1.484 | 2 | 3 |
CH3CHCH3 | Isopropyl radical | 1.487 | 1 | 2 |
1.487 | 1 | 3 | ||
C4 | Carbon tetramer | 1.294 | 1 | 2 |
1.318 | 1 | 3 | ||
1.318 | 2 | 4 | ||
C2H2O2 | Ethanedial | 1.514 | 1 | 2 |
C3H3N+ | acrylonitrile cation | 1.382 | 1 | 3 |
1.404 | 3 | 5 | ||
C2H4F2 | 1,2-difluoroethane | 1.511 | 1 | 2 |
CH3COCH2 | Acetonyl radical | 1.446 | 1 | 3 |
1.510 | 1 | 4 | ||
C2H5OO | ethylperoxy radical | 1.507 | 1 | 2 |
CH3COCH3- | acetone anion | 1.516 | 1 | 3 |
1.516 | 1 | 4 | ||
C3H3N2 | imidazolyl radical | 1.471 | 4 | 5 |
C3H4N2 | 1H-Imidazole | 1.376 | 3 | 5 |
C6H5CHO | benzaldehyde | 1.397 | 1 | 2 |
1.396 | 1 | 6 | ||
1.478 | 1 | 7 | ||
1.389 | 2 | 3 | ||
1.397 | 3 | 4 | ||
1.394 | 4 | 5 | ||
1.392 | 5 | 6 |