Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
LSDA/6-31G(2df,p)
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 |
---|---|
1.290 | 0.155 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.098 |
Highest value | ONNO | NO dimer | 1.852 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.192 | 1 | 2 |
N2 | Nitrogen diatomic | 1.104 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.114 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.098 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.235 | 1 | 2 |
N2H2 | (E)-diazene | 1.241 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.163 | 1 | 2 |
N2H4+ | hydrazine cation | 1.303 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.416 | 1 | 2 |
N3 | azide radical | 1.181 | 1 | 2 |
1.181 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.282 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.205 | 1 | 2 |
N2O | Nitrous oxide | 1.137 | 1 | 2 |
NNS | Nitrogen sulfide | 1.138 | 1 | 2 |
HN3 | hydrogen azide | 1.225 | 1 | 2 |
1.141 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.116 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.145 | 1 | 2 |
NH2NO | Nitrosamide | 1.320 | 2 | 3 |
ONNO | NO dimer | 1.852 | 1 | 2 |
N2F2 | Dinitrogen difluoride, (E)- | 1.232 | 2 | 3 |
N2F2 | (Z)-Difluorodiazene | 1.221 | 2 | 3 |
NH2NO2 | nitramide | 1.373 | 1 | 2 |
CH3N3 | methyl azide | 1.218 | 2 | 3 |
1.145 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.264 | 2 | 3 |
1.121 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.241 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.241 | 1 | 2 |
CH3NHNHCH3 | dimethyl hydrazine | 1.395 | 1 | 2 |
N2O3 | Dinitrogen trioxide | 1.837 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.338 | 2 | 3 |
1.279 | 3 | 4 | ||
1.352 | 4 | 5 | ||
N2O4 | Dinitrogen tetroxide | 1.754 | 1 | 2 |
CH3N5 | 5-Aminotetrazole | 1.352 | 3 | 4 |
1.283 | 4 | 5 | ||
1.344 | 5 | 6 | ||
C2H4N4 | 1H-Tetrazole, 5-methyl- | 1.343 | 1 | 9 |
1.338 | 7 | 8 | ||
1.290 | 8 | 9 | ||
C2H4N4 | 1H-Tetrazole, 1-methyl- | 1.339 | 2 | 3 |
1.291 | 3 | 4 | ||
1.344 | 4 | 5 | ||
C2H4N4 | 2H-Tetrazole, 2-methyl- | 1.314 | 3 | 6 |
1.304 | 4 | 5 | ||
1.324 | 5 | 6 | ||
C2H6N2O2 | Dimethylnitroamine | 1.370 | 11 | 12 |
C2H6N2O2 | (E)-Azodioxymethane | 1.314 | 1 | 2 |
CH6N4S | Carbonothioic dihydrazide | 1.366 | 3 | 4 |
1.377 | 5 | 6 | ||
C12H10N2 | azobenzene | 1.257 | 1 | 2 |