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=FULL/3-21G
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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 |
---|---|
1.291 | 0.129 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HN3+ | Hydrazoic acid cation | 1.095 |
Highest value | HN3+ | Hydrazoic acid cation | 1.550 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.268 | 1 | 2 |
N2 | Nitrogen diatomic | 1.140 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.182 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.135 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.303 | 1 | 2 |
N2H2 | (E)-diazene | 1.320 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.206 | 1 | 2 |
N2H4 | Hydrazine | 1.509 | 1 | 2 |
N2H4+ | hydrazine cation | 1.355 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.538 | 1 | 2 |
N3 | azide radical | 1.220 | 1 | 2 |
1.220 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.427 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.181 | 1 | 2 |
N2O | Nitrous oxide | 1.226 | 1 | 2 |
NNS | Nitrogen sulfide | 1.183 | 1 | 2 |
HN3+ | Hydrazoic acid cation | 1.550 | 1 | 2 |
1.095 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.158 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.191 | 1 | 2 |
HNNNH+ | 1,2-Triazadienium | 1.197 | 1 | 2 |
1.197 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.413 | 2 | 3 |
NH2NO2 | nitramide | 1.505 | 1 | 2 |
CH3N3 | methyl azide | 1.292 | 2 | 3 |
1.190 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.328 | 2 | 3 |
1.161 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.298 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.311 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.447 | 2 | 3 |
1.365 | 3 | 4 | ||
1.493 | 4 | 5 |