Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/STO-3G
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.356 | 0.160 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | N2 | Nitrogen diatomic | 1.179 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.876 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.251 | 1 | 2 |
N2 | Nitrogen diatomic | 1.179 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.222 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.186 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.311 | 1 | 2 |
N2H2 | (E)-diazene | 1.319 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.257 | 1 | 2 |
H2NN | Isodiazene | 1.281 | 1 | 2 |
N2H4 | Hydrazine | 1.539 | 1 | 2 |
N2H4+ | hydrazine cation | 1.382 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.534 | 1 | 2 |
CNN | Diazocarbene | 1.349 | 2 | 3 |
N3 | azide radical | 1.265 | 1 | 2 |
1.265 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.385 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.293 | 1 | 2 |
N2O | Nitrous oxide | 1.217 | 1 | 2 |
NNS | Nitrogen sulfide | 1.212 | 1 | 2 |
HN3 | hydrogen azide | 1.328 | 1 | 2 |
1.215 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.451 | 1 | 2 |
1.212 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.207 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.265 | 1 | 2 |
CH2N2 | diazirine | 1.328 | 2 | 3 |
CH2NN | diazomethane | 1.219 | 2 | 3 |
HNNNH+ | 1,2-Triazadienium | 1.277 | 1 | 2 |
1.277 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.496 | 2 | 3 |
NH2NO2 | nitramide | 1.567 | 1 | 2 |
CH3N3 | methyl azide | 1.328 | 2 | 3 |
1.217 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.337 | 2 | 3 |
1.198 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.311 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.323 | 1 | 2 |
CH3NHNHCH3 | dimethyl hydrazine | 1.500 | 1 | 2 |
N2O3 | Dinitrogen trioxide | 1.845 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.428 | 2 | 3 |
1.371 | 3 | 4 | ||
1.452 | 4 | 5 | ||
N2O4 | Dinitrogen tetroxide | 1.876 | 1 | 2 |
C2H2N4 | sym-tetrazine | 1.409 | 4 | 5 |
1.409 | 3 | 6 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.755 | 1 | 2 |
C12H10N2 | azobenzene | 1.339 | 1 | 2 |