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/STO-3G
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.377 | 0.147 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | N2 | Nitrogen diatomic | 1.189 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.887 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.260 | 1 | 2 |
N2 | Nitrogen diatomic | 1.189 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.228 | 1 | 2 |
NNH | Dinitrogen monohydride | 1.258 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.197 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.316 | 1 | 2 |
N2H2 | (E)-diazene | 1.327 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.261 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.520 | 1 | 2 |
N3 | azide radical | 1.270 | 1 | 2 |
1.270 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.398 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.295 | 1 | 2 |
N2O | Nitrous oxide | 1.229 | 1 | 2 |
NNS | Nitrogen sulfide | 1.223 | 1 | 2 |
HN3 | hydrogen azide | 1.316 | 1 | 2 |
1.226 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.222 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.263 | 1 | 2 |
NH2NO | Nitrosamide | 1.483 | 2 | 3 |
N2F2 | Dinitrogen difluoride, (E)- | 1.387 | 2 | 3 |
N2F2 | (Z)-Difluorodiazene | 1.362 | 2 | 3 |
NH2NO2 | nitramide | 1.577 | 1 | 2 |
CH3N3 | methyl azide | 1.316 | 2 | 3 |
1.228 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.329 | 2 | 3 |
1.205 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.318 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.333 | 1 | 2 |
CH3NHNHCH3 | dimethyl hydrazine | 1.490 | 1 | 2 |
N2O3 | Dinitrogen trioxide | 1.884 | 1 | 2 |
N2O4 | Dinitrogen tetroxide | 1.887 | 1 | 2 |
CH3N5 | 5-Aminotetrazole | 1.438 | 3 | 4 |
1.376 | 4 | 5 | ||
1.439 | 5 | 6 | ||
C2H4N4 | 1H-Tetrazole, 5-methyl- | 1.446 | 1 | 9 |
1.428 | 7 | 8 | ||
1.379 | 8 | 9 | ||
C2H4N4 | 1H-Tetrazole, 1-methyl- | 1.436 | 2 | 3 |
1.376 | 3 | 4 | ||
1.450 | 4 | 5 | ||
C2H4N4 | 2H-Tetrazole, 2-methyl- | 1.407 | 3 | 6 |
1.385 | 4 | 5 | ||
1.430 | 5 | 6 | ||
C2H6N2O2 | Dimethylnitroamine | 1.580 | 11 | 12 |
C2H6N2O2 | (E)-Azodioxymethane | 1.495 | 1 | 2 |
CH6N4S | Carbonothioic dihydrazide | 1.460 | 3 | 4 |
1.490 | 5 | 6 |