Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/6-311G*
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.00 | 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 |
---|---|
1.240 | 0.138 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.091 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.797 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.195 | 1 | 2 |
N2 | Nitrogen diatomic | 1.095 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.091 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.236 | 1 | 2 |
N2H2 | (E)-diazene | 1.240 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.161 | 1 | 2 |
H2NN | Isodiazene | 1.211 | 1 | 2 |
N2H4 | Hydrazine | 1.434 | 1 | 2 |
N2H4+ | hydrazine cation | 1.314 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.448 | 1 | 2 |
CNN | Diazocarbene | 1.205 | 2 | 3 |
N3 | azide radical | 1.178 | 1 | 2 |
1.178 | 1 | 3 | ||
N2O- | Nitrous oxide anion | 1.199 | 1 | 2 |
N2O | Nitrous oxide | 1.126 | 1 | 2 |
HN3 | hydrogen azide | 1.238 | 1 | 2 |
1.131 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.270 | 1 | 2 |
1.123 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.105 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.142 | 1 | 2 |
HNNNH+ | 1,2-Triazadienium | 1.170 | 1 | 2 |
1.170 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.332 | 2 | 3 |
NH2NO2 | nitramide | 1.396 | 1 | 2 |
CH3N3 | methyl azide | 1.229 | 2 | 3 |
1.136 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.275 | 2 | 3 |
1.113 | 3 | 4 | ||
CH2N4 | 1H-Tetrazole | 1.348 | 2 | 3 |
1.280 | 3 | 4 | ||
1.363 | 4 | 5 | ||
N2O4 | Dinitrogen tetroxide | 1.797 | 1 | 2 |