Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/6-31G*
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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 |
---|---|
1.250 | 0.125 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.099 |
Highest value | N2O3 | Dinitrogen trioxide | 1.658 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.200 | 1 | 2 |
N2 | Nitrogen diatomic | 1.106 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.121 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.099 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.242 | 1 | 2 |
N2H2 | (E)-diazene | 1.245 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.168 | 1 | 2 |
H2NN | Isodiazene | 1.223 | 1 | 2 |
N2H4 | Hydrazine | 1.433 | 1 | 2 |
N2H4+ | hydrazine cation | 1.310 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.444 | 1 | 2 |
CNN | Diazocarbene | 1.236 | 2 | 3 |
N3 | azide radical | 1.176 | 1 | 2 |
1.176 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.275 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.179 | 1 | 2 |
N2O | Nitrous oxide | 1.123 | 1 | 2 |
NNS | Nitrogen sulfide | 1.120 | 1 | 2 |
HN3 | hydrogen azide | 1.246 | 1 | 2 |
1.127 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.322 | 1 | 2 |
1.100 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.103 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.140 | 1 | 2 |
CH2N2 | diazirine | 1.223 | 2 | 3 |
CH2NN | diazomethane | 1.138 | 2 | 3 |
HNNNH+ | 1,2-Triazadienium | 1.173 | 1 | 2 |
1.173 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.333 | 2 | 3 |
N2F2 | (Z)-Difluorodiazene | 1.214 | 2 | 3 |
NH2NO2 | nitramide | 1.376 | 1 | 2 |
CH3N3 | methyl azide | 1.235 | 2 | 3 |
1.128 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.278 | 2 | 3 |
1.108 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.235 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.234 | 1 | 2 |
CH3NHNHCH3 | dimethyl hydrazine | 1.416 | 1 | 2 |
N2O3 | Dinitrogen trioxide | 1.658 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.337 | 2 | 3 |
1.272 | 3 | 4 | ||
1.354 | 4 | 5 | ||
C3H4N2 | 1H-Pyrazole | 1.338 | 7 | 9 |
CH5N3S | Hydrazinecarbothioamide | 1.392 | 2 | 10 |
N2O4 | Dinitrogen tetroxide | 1.628 | 1 | 2 |
C2H2N4 | sym-tetrazine | 1.307 | 4 | 5 |
1.307 | 3 | 6 | ||
C12H10N2 | azobenzene | 1.231 | 1 | 2 |