Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/cc-pVQZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.278 | 0.135 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CN+ | Cyano cation | 1.180 |
Highest value | CH3NH3+ | protonated methylamine | 1.511 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.181 | 1 | 2 |
CN+ | Cyano cation | 1.180 | 1 | 2 |
H2CN+ | hydrocyanonium cation | 1.200 | 1 | 2 |
CH3NH3+ | protonated methylamine | 1.511 | 1 | 2 |
CH3CN+ | Acetonitrile cation | 1.215 | 2 | 3 |
C3H3N+ | acrylonitrile cation | 1.186 | 1 | 2 |
C6H13N | cyclohexanamine | 1.470 | 4 | 7 |