Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/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 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.250 | 0.131 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3CN- | acetonitrile anion | 1.151 |
Highest value | CH3NH3+ | protonated methylamine | 1.497 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.168 | 1 | 2 |
CN+ | Cyano cation | 1.168 | 1 | 2 |
H2CN+ | hydrocyanonium cation | 1.191 | 1 | 2 |
CH3NH3+ | protonated methylamine | 1.497 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.151 | 2 | 3 |
CH3CN+ | Acetonitrile cation | 1.203 | 2 | 3 |
C3H3N+ | acrylonitrile cation | 1.170 | 1 | 2 |
C6H13N | cyclohexanamine | 1.455 | 4 | 7 |