Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/TZVP
8 | ||||||||||||||||||||||||||||||||||
7 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.240 | 0.101 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HN3+ | Hydrazoic acid cation | 1.090 |
Highest value | N2H5+ | protonated hydrazine | 1.454 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.210 | 1 | 2 |
N2 | Nitrogen diatomic | 1.115 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.144 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.111 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.257 | 1 | 2 |
N2H2 | (E)-diazene | 1.260 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.179 | 1 | 2 |
N2H4 | Hydrazine | 1.443 | 1 | 2 |
N2H4+ | hydrazine cation | 1.320 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.454 | 1 | 2 |
N3 | azide radical | 1.183 | 1 | 2 |
1.183 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.302 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.169 | 1 | 2 |
N2O | Nitrous oxide | 1.162 | 1 | 2 |
NNS | Nitrogen sulfide | 1.160 | 1 | 2 |
HN3+ | Hydrazoic acid cation | 1.350 | 1 | 2 |
1.090 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.127 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.167 | 1 | 2 |
HNNNH+ | 1,2-Triazadienium | 1.181 | 1 | 2 |
1.181 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.353 | 2 | 3 |
NH2NO2 | nitramide | 1.424 | 1 | 2 |
CH3N3 | methyl azide | 1.244 | 2 | 3 |
1.159 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.299 | 2 | 3 |
1.131 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.256 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.254 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.360 | 2 | 3 |
1.306 | 3 | 4 | ||
1.379 | 4 | 5 |