Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/STO-3G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.267 | 0.109 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCN | thiocyanato radical | 1.160 |
Highest value | C6H13N | cyclohexanamine | 1.490 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CN+ | hydrocyanonium cation | 1.282 | 1 | 2 |
NCO | isocyanato radical | 1.262 | 1 | 2 |
SCN | thiocyanato radical | 1.160 | 1 | 3 |
CH3CN- | acetonitrile anion | 1.231 | 2 | 3 |
C3H3N+ | acrylonitrile cation | 1.174 | 1 | 2 |
C6H13N | cyclohexanamine | 1.490 | 4 | 7 |