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/aug-cc-pVDZ
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
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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 |
---|---|
1.437 | 0.150 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C2H | Ethynyl radical | 1.235 |
Highest value | C2H3+ | vinyl cation | 2.368 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2+ | carbon diatomic cation | 1.425 | 1 | 2 |
C2H | Ethynyl radical | 1.235 | 1 | 2 |
C2H2+ | acetylene cation | 1.271 | 1 | 2 |
C2H3 | vinyl | 1.329 | 1 | 2 |
C2H3+ | vinyl cation | 2.368 | 2 | 3 |
C2H4+ | Ethylene cation | 1.427 | 1 | 2 |
C3 | carbon trimer | 1.319 | 1 | 2 |
1.319 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.388 | 1 | 2 |
HCCN | cyanomethylene | 1.348 | 1 | 2 |
HCCO | ketenyl radical | 1.327 | 1 | 2 |
HCCF+ | fluoroacetylene cation | 1.265 | 1 | 2 |
C3H3- | Propargyl anion | 1.377 | 1 | 2 |
1.296 | 2 | 3 | ||
C3H3 | cyclopropenyl radical | 1.477 | 1 | 3 |
1.477 | 1 | 4 | ||
1.339 | 3 | 4 | ||
C3H3+ | cyclopropenyl cation | 1.384 | 1 | 2 |
1.384 | 1 | 3 | ||
1.384 | 2 | 3 | ||
CH3CN- | acetonitrile anion | 1.475 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.680 | 2 | 3 |
CH2CHO | Vinyloxy radical | 1.443 | 1 | 3 |
CH2CHF | Ethene, fluoro- | 1.339 | 1 | 2 |
CH3CHN | methylmethaniminyl radical | 1.515 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.502 | 1 | 2 |
CH2CH2Cl | 2-chloroethyl radical | 1.479 | 1 | 2 |
CH3CHCH | 1-propenyl radical | 1.331 | 1 | 2 |
1.511 | 1 | 3 | ||
CH3CH2O | Ethoxy radical | 1.526 | 1 | 2 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.492 | 1 | 2 |
CH2CH2OH | 2-hydroxy ethyl radical | 1.494 | 2 | 3 |
CH3CHCH3 | Isopropyl radical | 1.499 | 1 | 2 |
1.499 | 1 | 3 | ||
C3H7 | n-Propyl radical | 1.499 | 1 | 2 |
1.535 | 2 | 3 | ||
C4 | Carbon tetramer | 1.312 | 1 | 2 |
1.337 | 1 | 3 | ||
1.337 | 2 | 4 | ||
C2H2O2 | Ethanedial | 1.523 | 1 | 2 |
C3H3N+ | acrylonitrile cation | 1.398 | 1 | 3 |
1.418 | 3 | 5 | ||
C2H4F2 | 1,2-difluoroethane | 1.519 | 1 | 2 |
CH3COCH2 | Acetonyl radical | 1.457 | 1 | 3 |
1.519 | 1 | 4 | ||
C3H3N2 | imidazolyl radical | 1.485 | 4 | 5 |
C3H4N2 | 1H-Imidazole | 1.392 | 3 | 5 |
C4H4N | pyrrolide radical | 1.470 | 2 | 4 |
1.470 | 3 | 5 | ||
1.377 | 4 | 5 | ||
C6H5CHO | benzaldehyde | 1.412 | 1 | 2 |
1.410 | 1 | 6 | ||
1.488 | 1 | 7 | ||
1.403 | 2 | 3 | ||
1.411 | 3 | 4 | ||
1.408 | 4 | 5 | ||
1.406 | 5 | 6 |