Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/6-31G
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.298 | 0.139 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.110 |
Highest value | N2O3 | Dinitrogen trioxide | 1.895 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.222 | 1 | 2 |
N2 | Nitrogen diatomic | 1.118 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.130 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.110 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.256 | 1 | 2 |
N2H2 | (E)-diazene | 1.264 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.177 | 1 | 2 |
H2NN | Isodiazene | 1.243 | 1 | 2 |
N2H4 | Hydrazine | 1.403 | 1 | 2 |
N2H4+ | hydrazine cation | 1.323 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.451 | 1 | 2 |
CNN | Diazocarbene | 1.244 | 2 | 3 |
N3 | azide radical | 1.203 | 1 | 2 |
1.203 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.319 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.219 | 1 | 2 |
N2O | Nitrous oxide | 1.149 | 1 | 2 |
NNS | Nitrogen sulfide | 1.143 | 1 | 2 |
HN3 | hydrogen azide | 1.255 | 1 | 2 |
1.157 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.286 | 1 | 2 |
1.146 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.127 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.146 | 1 | 2 |
CH2N2 | diazirine | 1.254 | 2 | 3 |
CH2NN | diazomethane | 1.163 | 2 | 3 |
HNNNH+ | 1,2-Triazadienium | 1.182 | 1 | 2 |
1.182 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.348 | 2 | 3 |
N2F2 | Dinitrogen difluoride, (E)- | 1.243 | 2 | 3 |
N2F2 | (Z)-Difluorodiazene | 1.224 | 2 | 3 |
NH2NO2 | nitramide | 1.367 | 1 | 2 |
CH3N3 | methyl azide | 1.250 | 2 | 3 |
1.161 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.288 | 2 | 3 |
1.131 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.260 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.262 | 1 | 2 |
CH3NHNHCH3 | dimethyl hydrazine | 1.417 | 1 | 2 |
N2O3 | Dinitrogen trioxide | 1.895 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.390 | 2 | 3 |
1.315 | 3 | 4 | ||
1.409 | 4 | 5 | ||
C3H4N2 | 1H-Pyrazole | 1.378 | 7 | 9 |
CH5N3S | Hydrazinecarbothioamide | 1.402 | 2 | 10 |
N2O4 | Dinitrogen tetroxide | 1.827 | 1 | 2 |
C2H2N4 | sym-tetrazine | 1.355 | 4 | 5 |
1.355 | 3 | 6 | ||
CH3N5 | 5-Aminotetrazole | 1.415 | 3 | 4 |
1.308 | 4 | 5 | ||
1.397 | 5 | 6 | ||
C4H4N2 | Pyridazine | 1.362 | 9 | 10 |
C2H4N4 | 1H-Tetrazole, 5-methyl- | 1.391 | 7 | 8 |
1.404 | 1 | 9 | ||
1.315 | 8 | 9 | ||
C2H4N4 | 2H-Tetrazole, 2-methyl- | 1.338 | 4 | 5 |
1.367 | 5 | 6 | ||
1.356 | 3 | 6 | ||
C2H6N2O2 | Dimethylnitroamine | 1.369 | 11 | 12 |
C2H6N2O2 | (E)-Azodioxymethane | 1.319 | 1 | 2 |
CH6N4S | Carbonothioic dihydrazide | 1.406 | 3 | 4 |
1.402 | 5 | 6 | ||
C12H10N2 | azobenzene | 1.278 | 1 | 2 |