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/3-21G*
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.224 | 0.132 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HN3+ | Hydrazoic acid cation | 1.081 |
Highest value | HN3+ | Hydrazoic acid cation | 1.558 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.192 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.107 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.147 | 1 | 2 |
N2H4+ | hydrazine cation | 1.314 | 1 | 2 |
CNN | Diazocarbene | 1.374 | 2 | 3 |
N3 | azide radical | 1.168 | 1 | 2 |
1.168 | 1 | 3 | ||
N2O- | Nitrous oxide anion | 1.192 | 1 | 2 |
HN3 | hydrogen azide | 1.278 | 1 | 2 |
1.108 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.558 | 1 | 2 |
1.081 | 2 | 3 |