Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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TPSSh/6-311G*
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0 | ||||||||||||||||||||||||||||||||||
1.00 | 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 |
---|---|
1.242 | 0.133 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.094 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.823 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.199 | 1 | 2 |
N2 | Nitrogen diatomic | 1.099 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.112 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.094 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.239 | 1 | 2 |
N2H2 | (E)-diazene | 1.244 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.165 | 1 | 2 |
H2NN | Isodiazene | 1.214 | 1 | 2 |
N2H4 | Hydrazine | 1.440 | 1 | 2 |
N2H4+ | hydrazine cation | 1.317 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.452 | 1 | 2 |
CNN | Diazocarbene | 1.202 | 2 | 3 |
N3 | azide radical | 1.182 | 1 | 2 |
1.182 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.285 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.205 | 1 | 2 |
N2O | Nitrous oxide | 1.132 | 1 | 2 |
HN3 | hydrogen azide | 1.240 | 1 | 2 |
1.136 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.272 | 1 | 2 |
1.128 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.110 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.148 | 1 | 2 |
HNNNH+ | 1,2-Triazadienium | 1.174 | 1 | 2 |
1.174 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.335 | 2 | 3 |
NH2NO2 | nitramide | 1.403 | 1 | 2 |
CH3N3 | methyl azide | 1.232 | 2 | 3 |
1.141 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.275 | 2 | 3 |
1.117 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.241 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.242 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.348 | 2 | 3 |
1.282 | 3 | 4 | ||
1.364 | 4 | 5 | ||
N2O4 | Dinitrogen tetroxide | 1.823 | 1 | 2 |
C12H10N2 | azobenzene | 1.260 | 1 | 2 |