Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/aug-cc-pVDZ
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.00 | 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 |
---|---|
1.271 | 0.120 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.098 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.769 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.181 | 1 | 2 |
N2 | Nitrogen diatomic | 1.104 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.098 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.165 | 1 | 2 |
H2NN | Isodiazene | 1.216 | 1 | 2 |
N2H4 | Hydrazine | 1.425 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.435 | 1 | 2 |
CNN | Diazocarbene | 1.204 | 2 | 3 |
N3 | azide radical | 1.182 | 1 | 2 |
1.182 | 1 | 3 | ||
N2O- | Nitrous oxide anion | 1.197 | 1 | 2 |
N2O | Nitrous oxide | 1.132 | 1 | 2 |
HN3 | hydrogen azide | 1.239 | 1 | 2 |
1.136 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.266 | 1 | 2 |
1.131 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.111 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.149 | 1 | 2 |
HNNNH+ | 1,2-Triazadienium | 1.174 | 1 | 2 |
1.174 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.324 | 2 | 3 |
N2F2 | Dinitrogen difluoride, (E)- | 1.225 | 2 | 3 |
N2F2 | (Z)-Difluorodiazene | 1.217 | 2 | 3 |
NH2NO2 | nitramide | 1.382 | 1 | 2 |
CH3N3 | methyl azide | 1.231 | 2 | 3 |
1.141 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.274 | 2 | 3 |
1.118 | 3 | 4 | ||
C3H4N2 | 1H-Pyrazole | 1.341 | 7 | 9 |
CH5N3S | Hydrazinecarbothioamide | 1.390 | 2 | 10 |
N2O4 | Dinitrogen tetroxide | 1.769 | 1 | 2 |
CH3N5 | 5-Aminotetrazole | 1.358 | 3 | 4 |
1.284 | 4 | 5 | ||
1.357 | 5 | 6 | ||
C4H4N2 | Pyridazine | 1.327 | 9 | 10 |
C2H4N4 | 1H-Tetrazole, 5-methyl- | 1.346 | 7 | 8 |
1.355 | 1 | 9 | ||
1.289 | 8 | 9 | ||
C2H4N4 | 1H-Tetrazole, 1-methyl- | 1.343 | 2 | 3 |
1.294 | 3 | 4 | ||
1.352 | 4 | 5 | ||
C2H4N4 | 2H-Tetrazole, 2-methyl- | 1.310 | 4 | 5 |
1.323 | 5 | 6 | ||
1.323 | 3 | 6 | ||
C2H6N2O2 | Dimethylnitroamine | 1.370 | 11 | 12 |
C2H6N2O2 | (E)-Azodioxymethane | 1.301 | 1 | 2 |
CH6N4S | Carbonothioic dihydrazide | 1.387 | 3 | 4 |
1.399 | 5 | 6 |