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/daug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.399 | 0.120 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C2H2+ | acetylene cation | 1.253 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.665 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H2+ | acetylene cation | 1.253 | 1 | 2 |
C2H4 | Ethylene | 1.333 | 1 | 2 |
HCCO | ketenyl radical | 1.303 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.459 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.665 | 2 | 3 |
CH2CHF | Ethene, fluoro- | 1.324 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.491 | 1 | 2 |
C4 | Carbon tetramer | 1.295 | 1 | 2 |
1.318 | 1 | 3 | ||
1.318 | 2 | 4 | ||
C2H2O2 | Ethanedial | 1.516 | 1 | 2 |
C2H4F2 | 1,2-difluoroethane | 1.511 | 1 | 2 |