Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/6-31G*
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1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.288 | 0.235 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HN3+ | Hydrazoic acid cation | 1.092 |
Highest value | CH5N3S | Hydrazinecarbothioamide | 2.639 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.205 | 1 | 2 |
N2 | Nitrogen diatomic | 1.112 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.126 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.105 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.249 | 1 | 2 |
N2H2 | (E)-diazene | 1.253 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.174 | 1 | 2 |
H2NN | Isodiazene | 1.224 | 1 | 2 |
N2H4 | Hydrazine | 1.431 | 1 | 2 |
N2H4+ | hydrazine cation | 1.314 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.450 | 1 | 2 |
CNN | Diazocarbene | 1.245 | 2 | 3 |
N3 | azide radical | 1.180 | 1 | 2 |
1.180 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.283 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.173 | 1 | 2 |
N2O | Nitrous oxide | 1.127 | 1 | 2 |
NNS | Nitrogen sulfide | 1.132 | 1 | 2 |
HN3 | hydrogen azide | 1.251 | 1 | 2 |
1.137 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.350 | 1 | 2 |
1.092 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.114 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.149 | 1 | 2 |
CH2N2 | diazirine | 1.233 | 2 | 3 |
CH2NN | diazomethane | 1.177 | 2 | 3 |
HNNNH+ | 1,2-Triazadienium | 1.182 | 1 | 2 |
1.182 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.349 | 2 | 3 |
N2F2 | Dinitrogen difluoride, (E)- | 1.235 | 2 | 3 |
N2F2 | (Z)-Difluorodiazene | 1.226 | 2 | 3 |
NH2NO2 | nitramide | 1.393 | 1 | 2 |
CH3N3 | methyl azide | 1.243 | 2 | 3 |
1.140 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.285 | 2 | 3 |
1.119 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.249 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.248 | 1 | 2 |
CH3NHNHCH3 | dimethyl hydrazine | 1.429 | 1 | 2 |
N2O3 | Dinitrogen trioxide | 1.793 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.347 | 2 | 3 |
1.286 | 3 | 4 | ||
1.365 | 4 | 5 | ||
C3H4N2 | 1H-Pyrazole | 1.347 | 7 | 9 |
CH5N3S | Hydrazinecarbothioamide | 2.639 | 2 | 10 |
N2O4 | Dinitrogen tetroxide | 1.686 | 1 | 2 |
C2H2N4 | sym-tetrazine | 1.325 | 4 | 5 |
1.325 | 3 | 6 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.296 | 1 | 2 |
C12H10N2 | azobenzene | 1.256 | 1 | 2 |