Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/aug-cc-pVTZ
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1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.222 | 0.119 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.092 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.680 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.177 | 1 | 2 |
N2 | Nitrogen diatomic | 1.097 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.114 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.092 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.243 | 1 | 2 |
N2H2 | (E)-diazene | 1.242 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.163 | 1 | 2 |
H2NN | Isodiazene | 1.219 | 1 | 2 |
N2H4 | Hydrazine | 1.429 | 1 | 2 |
N2H4+ | hydrazine cation | 1.308 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.443 | 1 | 2 |
CNN | Diazocarbene | 1.210 | 2 | 3 |
N3 | azide radical | 1.175 | 1 | 2 |
1.175 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.276 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.185 | 1 | 2 |
N2O | Nitrous oxide | 1.114 | 1 | 2 |
NNS | Nitrogen sulfide | 1.117 | 1 | 2 |
HN3 | hydrogen azide | 1.245 | 1 | 2 |
1.124 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.303 | 1 | 2 |
1.112 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.100 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.142 | 1 | 2 |
HNNNH+ | 1,2-Triazadienium | 1.172 | 1 | 2 |
1.172 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.335 | 2 | 3 |
N2F2 | (Z)-Difluorodiazene | 1.216 | 2 | 3 |
NH2NO2 | nitramide | 1.387 | 1 | 2 |
CH3N3 | methyl azide | 1.234 | 2 | 3 |
1.129 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.278 | 2 | 3 |
1.108 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.239 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.235 | 1 | 2 |
N2O4 | Dinitrogen tetroxide | 1.680 | 1 | 2 |