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 | |||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.256 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.145 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.456 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HNC+ | hydrogen isocyanide cation | 1.145 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.232 | 1 | 2 |
CNN | Diazocarbene | 1.311 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.170 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.225 | 1 | 2 |
1.456 | 1 | 3 |