Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/aug-cc-pVQZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.02 | 1.03 | 1.04 | 1.05 | 1.06 | 1.07 | 1.08 | 1.09 | 1.10 | 1.11 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.035 | 0.021 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NH3 | Ammonia | 1.020 |
Highest value | HNO+ | Nitrosyl hydride cation | 1.092 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2- | amino anion | 1.034 | 1 | 2 |
1.034 | 1 | 3 | ||
NH3 | Ammonia | 1.020 | 1 | 2 |
1.020 | 1 | 3 | ||
1.020 | 1 | 4 | ||
HNO+ | Nitrosyl hydride cation | 1.092 | 1 | 2 |
CH3NH3+ | protonated methylamine | 1.032 | 2 | 6 |
1.032 | 2 | 7 | ||
1.032 | 2 | 8 |