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(2df,p)
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4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.00 | 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 |
---|---|
1.277 | 0.137 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.092 |
Highest value | N2O3 | Dinitrogen trioxide | 1.856 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.195 | 1 | 2 |
N2 | Nitrogen diatomic | 1.099 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.112 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.092 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.238 | 1 | 2 |
N2H2 | (E)-diazene | 1.242 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.163 | 1 | 2 |
H2NN | Isodiazene | 1.211 | 1 | 2 |
N2H4 | Hydrazine | 1.436 | 1 | 2 |
N2H4+ | hydrazine cation | 1.312 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.448 | 1 | 2 |
CNN | Diazocarbene | 1.204 | 2 | 3 |
N3 | azide radical | 1.179 | 1 | 2 |
1.179 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.281 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.201 | 1 | 2 |
N2O | Nitrous oxide | 1.128 | 1 | 2 |
NNS | Nitrogen sulfide | 1.127 | 1 | 2 |
HN3 | hydrogen azide | 1.238 | 1 | 2 |
1.132 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.268 | 1 | 2 |
1.126 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.106 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.145 | 1 | 2 |
CH2N2 | diazirine | 1.223 | 2 | 3 |
CH2NN | diazomethane | 1.139 | 2 | 3 |
HNNNH+ | 1,2-Triazadienium | 1.171 | 1 | 2 |
1.171 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.334 | 2 | 3 |
N2F2 | Dinitrogen difluoride, (E)- | 1.226 | 2 | 3 |
N2F2 | (Z)-Difluorodiazene | 1.218 | 2 | 3 |
NH2NO2 | nitramide | 1.394 | 1 | 2 |
CH3N3 | methyl azide | 1.229 | 2 | 3 |
1.137 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.275 | 2 | 3 |
1.114 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.238 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.239 | 1 | 2 |
CH3NHNHCH3 | dimethyl hydrazine | 1.422 | 1 | 2 |
N2O3 | Dinitrogen trioxide | 1.856 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.349 | 2 | 3 |
1.289 | 3 | 4 | ||
1.363 | 4 | 5 | ||
C3H4N2 | 1H-Pyrazole | 1.347 | 7 | 9 |
CH5N3S | Hydrazinecarbothioamide | 1.400 | 2 | 10 |
N2O4 | Dinitrogen tetroxide | 1.782 | 1 | 2 |
C2H2N4 | sym-tetrazine | 1.321 | 4 | 5 |
1.321 | 3 | 6 | ||
CH3N5 | 5-Aminotetrazole | 1.366 | 3 | 4 |
1.282 | 4 | 5 | ||
1.362 | 5 | 6 | ||
C4H4N2 | Pyridazine | 1.332 | 9 | 10 |
C2H4N4 | 1H-Tetrazole, 5-methyl- | 1.352 | 7 | 8 |
1.362 | 1 | 9 | ||
1.288 | 8 | 9 | ||
C2H4N4 | 2H-Tetrazole, 2-methyl- | 1.310 | 4 | 5 |
1.328 | 5 | 6 | ||
1.327 | 3 | 6 | ||
C2H6N2O2 | Dimethylnitroamine | 1.383 | 11 | 12 |
C2H6N2O2 | (E)-Azodioxymethane | 1.307 | 1 | 2 |
CH6N4S | Carbonothioic dihydrazide | 1.392 | 3 | 4 |
1.402 | 5 | 6 | ||
C12H10N2 | azobenzene | 1.255 | 1 | 2 |