Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/aug-cc-pVTZ
14 | |||||||||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
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6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.244 | 0.158 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.098 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.917 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.173 | 1 | 2 |
N2 | Nitrogen diatomic | 1.103 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.098 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.248 | 1 | 2 |
N2H2 | (E)-diazene | 1.251 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.169 | 1 | 2 |
H2NN | Isodiazene | 1.216 | 1 | 2 |
N2H4 | Hydrazine | 1.459 | 1 | 2 |
N2H4+ | hydrazine cation | 1.326 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.471 | 1 | 2 |
CNN | Diazocarbene | 1.203 | 2 | 3 |
N3 | azide radical | 1.189 | 1 | 2 |
1.189 | 1 | 3 | ||
N2O- | Nitrous oxide anion | 1.199 | 1 | 2 |
N2O | Nitrous oxide | 1.138 | 1 | 2 |
HN3 | hydrogen azide | 1.247 | 1 | 2 |
1.142 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.267 | 1 | 2 |
1.139 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.116 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.156 | 1 | 2 |
HNNNH+ | 1,2-Triazadienium | 1.179 | 1 | 2 |
1.179 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.348 | 2 | 3 |
NH2NO2 | nitramide | 1.421 | 1 | 2 |
CH3N3 | methyl azide | 1.237 | 2 | 3 |
1.148 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.282 | 2 | 3 |
1.121 | 3 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.917 | 1 | 2 |