Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/cc-pVDZ
9 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
7 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.218 | 0.088 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.095 |
Highest value | N2H5+ | protonated hydrazine | 1.426 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.197 | 1 | 2 |
N2 | Nitrogen diatomic | 1.102 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.112 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.095 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.234 | 1 | 2 |
N2H2 | (E)-diazene | 1.239 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.162 | 1 | 2 |
H2NN | Isodiazene | 1.209 | 1 | 2 |
N2H4 | Hydrazine | 1.419 | 1 | 2 |
N2H4+ | hydrazine cation | 1.304 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.426 | 1 | 2 |
CNN | Diazocarbene | 1.202 | 2 | 3 |
N3 | azide radical | 1.179 | 1 | 2 |
1.179 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.277 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.203 | 1 | 2 |
N2O | Nitrous oxide | 1.129 | 1 | 2 |
NNS | Nitrogen sulfide | 1.128 | 1 | 2 |
HN3 | hydrogen azide | 1.234 | 1 | 2 |
1.134 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.263 | 1 | 2 |
1.127 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.108 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.144 | 1 | 2 |
HNNNH+ | 1,2-Triazadienium | 1.170 | 1 | 2 |
1.170 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.323 | 2 | 3 |
NH2NO2 | nitramide | 1.381 | 1 | 2 |
CH3N3 | methyl azide | 1.227 | 2 | 3 |
1.138 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.270 | 2 | 3 |
1.116 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.236 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.236 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.339 | 2 | 3 |
1.277 | 3 | 4 | ||
1.355 | 4 | 5 | ||
C12H10N2 | azobenzene | 1.250 | 1 | 2 |