Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/6-31G*
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.10 | 1.12 | 1.14 | 1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.184 | 0.049 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.114 |
Highest value | N2H2 | (E)-diazene | 1.265 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.216 | 1 | 2 |
N2 | Nitrogen diatomic | 1.120 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.114 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.261 | 1 | 2 |
N2H2 | (E)-diazene | 1.265 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.185 | 1 | 2 |
N3 | azide radical | 1.197 | 1 | 2 |
1.197 | 1 | 3 | ||
N2O- | Nitrous oxide anion | 1.215 | 1 | 2 |
N2O | Nitrous oxide | 1.145 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.125 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.165 | 1 | 2 |