Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/CEP-121G*
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1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.261 | 0.120 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.074 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.588 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.179 | 1 | 2 |
N2 | Nitrogen diatomic | 1.081 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.099 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.074 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.224 | 1 | 2 |
N2H2 | (E)-diazene | 1.224 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.148 | 1 | 2 |
H2NN | Isodiazene | 1.224 | 1 | 2 |
N2H4 | Hydrazine | 1.425 | 1 | 2 |
N2H4+ | hydrazine cation | 1.306 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.438 | 1 | 2 |
CNN | Diazocarbene | 1.256 | 2 | 3 |
N3 | azide radical | 1.166 | 1 | 2 |
1.166 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.258 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.218 | 1 | 2 |
N2O | Nitrous oxide | 1.095 | 1 | 2 |
NNS | Nitrogen sulfide | 1.088 | 1 | 2 |
HN3 | hydrogen azide | 1.253 | 1 | 2 |
1.101 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.338 | 1 | 2 |
1.097 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.078 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.122 | 1 | 2 |
CH2N2 | diazirine | 1.202 | 2 | 3 |
CH2NN | diazomethane | 1.119 | 2 | 3 |
HNNNH+ | 1,2-Triazadienium | 1.164 | 1 | 2 |
1.164 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.330 | 2 | 3 |
ONNO | NO dimer | 1.509 | 1 | 2 |
N2F2 | Dinitrogen difluoride, (E)- | 1.201 | 2 | 3 |
N2F2 | (Z)-Difluorodiazene | 1.202 | 2 | 3 |
NH2NO2 | nitramide | 1.370 | 1 | 2 |
CH3N3 | methyl azide | 1.240 | 2 | 3 |
1.105 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.283 | 2 | 3 |
1.088 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.222 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.219 | 1 | 2 |
CH3NHNHCH3 | dimethyl hydrazine | 1.414 | 1 | 2 |
N2O3 | Dinitrogen trioxide | 1.588 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.335 | 2 | 3 |
1.261 | 3 | 4 | ||
1.350 | 4 | 5 | ||
C3H4N2 | 1H-Pyrazole | 1.339 | 7 | 9 |
CH5N3S | Hydrazinecarbothioamide | 1.396 | 2 | 10 |
N2O4 | Dinitrogen tetroxide | 1.588 | 1 | 2 |
C2H2N4 | sym-tetrazine | 1.299 | 4 | 5 |
1.299 | 3 | 6 | ||
CH3N5 | 5-Aminotetrazole | 1.351 | 3 | 4 |
1.252 | 4 | 5 | ||
1.354 | 5 | 6 | ||
C4H4N2 | Pyridazine | 1.320 | 9 | 10 |
C2H4N4 | 1H-Tetrazole, 5-methyl- | 1.339 | 7 | 8 |
1.351 | 1 | 9 | ||
1.258 | 8 | 9 | ||
C2H4N4 | 2H-Tetrazole, 2-methyl- | 1.290 | 4 | 5 |
1.317 | 3 | 6 | ||
1.297 | 5 | 6 | ||
C2H6N2O2 | Dimethylnitroamine | 1.359 | 11 | 12 |
C2H6N2O2 | (E)-Azodioxymethane | 1.246 | 1 | 2 |
CH6N4S | Carbonothioic dihydrazide | 1.393 | 3 | 4 |
1.398 | 5 | 6 | ||
C12H10N2 | azobenzene | 1.225 | 1 | 2 |