Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULL/6-31G**
16 | ||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||
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10 | ||||||||||||||||||||||||||||
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6 | ||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.248 | 0.126 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.108 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.784 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.210 | 1 | 2 |
N2 | Nitrogen diatomic | 1.114 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.130 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.108 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.248 | 1 | 2 |
N2H2 | (E)-diazene | 1.253 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.175 | 1 | 2 |
H2NN | Isodiazene | 1.221 | 1 | 2 |
N2H4 | Hydrazine | 1.436 | 1 | 2 |
N2H4+ | hydrazine cation | 1.315 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.447 | 1 | 2 |
CNN | Diazocarbene | 1.218 | 2 | 3 |
N3 | azide radical | 1.188 | 1 | 2 |
1.188 | 1 | 3 | ||
N2O- | Nitrous oxide anion | 1.211 | 1 | 2 |
N2O | Nitrous oxide | 1.147 | 1 | 2 |
HN3 | hydrogen azide | 1.246 | 1 | 2 |
1.149 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.290 | 1 | 2 |
1.130 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.123 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.159 | 1 | 2 |
HNNNH+ | 1,2-Triazadienium | 1.181 | 1 | 2 |
1.181 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.338 | 2 | 3 |
NH2NO2 | nitramide | 1.396 | 1 | 2 |
CH3N3 | methyl azide | 1.238 | 2 | 3 |
1.154 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.279 | 2 | 3 |
1.126 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.250 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.250 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.354 | 2 | 3 |
1.298 | 3 | 4 | ||
1.367 | 4 | 5 | ||
N2O4 | Dinitrogen tetroxide | 1.784 | 1 | 2 |
C12H10N2 | azobenzene | 1.265 | 1 | 2 |