Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)/TZVP
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 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.247 | 0.130 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.102 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.780 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.202 | 1 | 2 |
N2 | Nitrogen diatomic | 1.106 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.125 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.102 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.253 | 1 | 2 |
N2H2 | (E)-diazene | 1.255 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.174 | 1 | 2 |
H2NN | Isodiazene | 1.223 | 1 | 2 |
N2H4 | Hydrazine | 1.443 | 1 | 2 |
N2H4+ | hydrazine cation | 1.319 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.455 | 1 | 2 |
CNN | Diazocarbene | 1.221 | 2 | 3 |
N3 | azide radical | 1.187 | 1 | 2 |
1.187 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.291 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.200 | 1 | 2 |
N2O | Nitrous oxide | 1.135 | 1 | 2 |
NNS | Nitrogen sulfide | 1.134 | 1 | 2 |
HN3 | hydrogen azide | 1.253 | 1 | 2 |
1.139 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.312 | 1 | 2 |
1.125 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.113 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.156 | 1 | 2 |
HNNNH+ | 1,2-Triazadienium | 1.185 | 1 | 2 |
1.185 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.355 | 2 | 3 |
NH2NO2 | nitramide | 1.418 | 1 | 2 |
CH3N3 | methyl azide | 1.242 | 2 | 3 |
1.144 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.303 | 2 | 3 |
1.118 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.250 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.248 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.359 | 2 | 3 |
1.295 | 3 | 4 | ||
1.378 | 4 | 5 | ||
N2O4 | Dinitrogen tetroxide | 1.780 | 1 | 2 |