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/6-31G(2df,p)
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.97 | 0.98 | 0.99 | 1.00 | 1.01 | 1.02 | 1.03 | 1.04 | 1.05 | 1.06 | 1.07 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.008 | 0.027 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNB | hydrogen nitrogen boron | 0.978 |
Highest value | HNO+ | Nitrosyl hydride cation | 1.052 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HNB | hydrogen nitrogen boron | 0.978 | 1 | 3 |
HNO+ | Nitrosyl hydride cation | 1.052 | 1 | 2 |
C6H13N | cyclohexanamine | 1.000 | 7 | 19 |
1.001 | 7 | 20 |