Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/6-31G**
18 | |||||||||||||||||||||||||||||||
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.256 | 0.139 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.111 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.845 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.214 | 1 | 2 |
N2 | Nitrogen diatomic | 1.117 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.111 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.250 | 1 | 2 |
N2H2 | (E)-diazene | 1.257 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.177 | 1 | 2 |
H2NN | Isodiazene | 1.217 | 1 | 2 |
N2H4 | Hydrazine | 1.441 | 1 | 2 |
N2H4+ | hydrazine cation | 1.322 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.450 | 1 | 2 |
CNN | Diazocarbene | 1.208 | 2 | 3 |
N3 | azide radical | 1.196 | 1 | 2 |
1.196 | 1 | 3 | ||
N2O- | Nitrous oxide anion | 1.223 | 1 | 2 |
N2O | Nitrous oxide | 1.150 | 1 | 2 |
HN3 | hydrogen azide | 1.245 | 1 | 2 |
1.154 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.261 | 1 | 2 |
1.152 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.129 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.162 | 1 | 2 |
HNNNH+ | 1,2-Triazadienium | 1.185 | 1 | 2 |
1.185 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.348 | 2 | 3 |
NH2NO2 | nitramide | 1.409 | 1 | 2 |
CH3N3 | methyl azide | 1.239 | 2 | 3 |
1.158 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.280 | 2 | 3 |
1.132 | 3 | 4 | ||
CH2N4 | 1H-Tetrazole | 1.361 | 2 | 3 |
1.305 | 3 | 4 | ||
1.372 | 4 | 5 | ||
N2O4 | Dinitrogen tetroxide | 1.845 | 1 | 2 |