Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/cc-pVTZ
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.286 | 0.159 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.091 |
Highest value | ONNO | NO dimer | 1.867 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.186 | 1 | 2 |
N2 | Nitrogen diatomic | 1.095 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.106 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.091 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.230 | 1 | 2 |
N2H2 | (E)-diazene | 1.234 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.156 | 1 | 2 |
N2H4+ | hydrazine cation | 1.300 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.414 | 1 | 2 |
N3 | azide radical | 1.175 | 1 | 2 |
1.175 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.277 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.197 | 1 | 2 |
N2O | Nitrous oxide | 1.130 | 1 | 2 |
NNS | Nitrogen sulfide | 1.131 | 1 | 2 |
HN3 | hydrogen azide | 1.221 | 1 | 2 |
1.134 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.109 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.139 | 1 | 2 |
NH2NO | Nitrosamide | 1.313 | 2 | 3 |
ONNO | NO dimer | 1.867 | 1 | 2 |
N2F2 | Dinitrogen difluoride, (E)- | 1.220 | 2 | 3 |
N2F2 | (Z)-Difluorodiazene | 1.209 | 2 | 3 |
NH2NO2 | nitramide | 1.367 | 1 | 2 |
CH3N3 | methyl azide | 1.214 | 2 | 3 |
1.138 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.261 | 2 | 3 |
1.115 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.236 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.234 | 1 | 2 |
CH3NHNHCH3 | dimethyl hydrazine | 1.395 | 1 | 2 |
N2O3 | Dinitrogen trioxide | 1.847 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.334 | 2 | 3 |
1.285 | 3 | 4 | ||
1.345 | 4 | 5 | ||
N2O4 | Dinitrogen tetroxide | 1.771 | 1 | 2 |
CH3N5 | 5-Aminotetrazole | 1.351 | 3 | 4 |
1.277 | 4 | 5 | ||
1.343 | 5 | 6 | ||
C2H4N4 | 1H-Tetrazole, 5-methyl- | 1.336 | 7 | 8 |
1.284 | 8 | 9 | ||
1.342 | 1 | 9 | ||
C2H4N4 | 1H-Tetrazole, 1-methyl- | 1.336 | 2 | 3 |
1.285 | 3 | 4 | ||
1.342 | 4 | 5 | ||
C2H4N4 | 2H-Tetrazole, 2-methyl- | 1.301 | 4 | 5 |
1.320 | 5 | 6 | ||
1.312 | 3 | 6 | ||
C2H6N2O2 | Dimethylnitroamine | 1.366 | 11 | 12 |
C2H6N2O2 | (E)-Azodioxymethane | 1.308 | 1 | 2 |
CH6N4S | Carbonothioic dihydrazide | 1.365 | 3 | 4 |
1.377 | 5 | 6 | ||
C12H10N2 | azobenzene | 1.250 | 1 | 2 |