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/cc-pVDZ
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.252 | 0.120 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.070 |
Highest value | N2O3 | Dinitrogen trioxide | 1.600 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.171 | 1 | 2 |
N2 | Nitrogen diatomic | 1.077 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.093 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.070 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.214 | 1 | 2 |
N2H2 | (E)-diazene | 1.215 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.140 | 1 | 2 |
H2NN | Isodiazene | 1.213 | 1 | 2 |
N2H4 | Hydrazine | 1.412 | 1 | 2 |
N2H4+ | hydrazine cation | 1.290 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.423 | 1 | 2 |
CNN | Diazocarbene | 1.236 | 2 | 3 |
N3 | azide radical | 1.159 | 1 | 2 |
1.159 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.248 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.207 | 1 | 2 |
N2O | Nitrous oxide | 1.091 | 1 | 2 |
NNS | Nitrogen sulfide | 1.084 | 1 | 2 |
HN3 | hydrogen azide | 1.237 | 1 | 2 |
1.098 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.308 | 1 | 2 |
1.094 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.074 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.117 | 1 | 2 |
CH2N2 | diazirine | 1.192 | 2 | 3 |
CH2NN | diazomethane | 1.112 | 2 | 3 |
HNNNH+ | 1,2-Triazadienium | 1.156 | 1 | 2 |
1.156 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.320 | 2 | 3 |
ONNO | NO dimer | 1.522 | 1 | 2 |
N2F2 | Dinitrogen difluoride, (E)- | 1.193 | 2 | 3 |
N2F2 | (Z)-Difluorodiazene | 1.193 | 2 | 3 |
NH2NO2 | nitramide | 1.358 | 1 | 2 |
CH3N3 | methyl azide | 1.227 | 2 | 3 |
1.101 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.272 | 2 | 3 |
1.083 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.213 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.210 | 1 | 2 |
CH3NHNHCH3 | dimethyl hydrazine | 1.402 | 1 | 2 |
N2O3 | Dinitrogen trioxide | 1.600 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.324 | 2 | 3 |
1.251 | 3 | 4 | ||
1.341 | 4 | 5 | ||
C3H4N2 | 1H-Pyrazole | 1.327 | 7 | 9 |
CH5N3S | Hydrazinecarbothioamide | 1.384 | 2 | 10 |
N2O4 | Dinitrogen tetroxide | 1.593 | 1 | 2 |
C2H2N4 | sym-tetrazine | 1.290 | 3 | 6 |
1.290 | 4 | 5 | ||
CH3N5 | 5-Aminotetrazole | 1.341 | 3 | 4 |
1.243 | 4 | 5 | ||
1.345 | 5 | 6 | ||
C4H4N2 | Pyridazine | 1.307 | 9 | 10 |
C2H4N4 | 1H-Tetrazole, 5-methyl- | 1.341 | 1 | 9 |
1.328 | 7 | 8 | ||
1.248 | 8 | 9 | ||
C2H4N4 | 2H-Tetrazole, 2-methyl- | 1.307 | 3 | 6 |
1.279 | 4 | 5 | ||
1.289 | 5 | 6 | ||
C2H6N2O2 | Dimethylnitroamine | 1.346 | 11 | 12 |
C2H6N2O2 | (E)-Azodioxymethane | 1.240 | 1 | 2 |
CH6N4S | Carbonothioic dihydrazide | 1.380 | 3 | 4 |
1.384 | 5 | 6 | ||
C12H10N2 | azobenzene | 1.218 | 1 | 2 |