Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/aug-cc-pVQZ
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.239 | 0.145 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.085 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.802 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.154 | 1 | 2 |
N2 | Nitrogen diatomic | 1.090 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.103 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.085 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.233 | 1 | 2 |
N2H2 | (E)-diazene | 1.234 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.155 | 1 | 2 |
H2NN | Isodiazene | 1.208 | 1 | 2 |
N2H4 | Hydrazine | 1.431 | 1 | 2 |
N2H4+ | hydrazine cation | 1.308 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.444 | 1 | 2 |
CNN | Diazocarbene | 1.198 | 2 | 3 |
N3 | azide radical | 1.173 | 1 | 2 |
1.173 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.276 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.185 | 1 | 2 |
N2O | Nitrous oxide | 1.120 | 1 | 2 |
NNS | Nitrogen sulfide | 1.121 | 1 | 2 |
HN3 | hydrogen azide | 1.235 | 1 | 2 |
1.125 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.265 | 1 | 2 |
1.118 | 2 | 3 | ||
HNNNH+ | 1,2-Triazadienium | 1.165 | 1 | 2 |
1.165 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.324 | 2 | 3 |
CH3NHNHCH3 | dimethyl hydrazine | 1.418 | 1 | 2 |
N2O4 | Dinitrogen tetroxide | 1.802 | 1 | 2 |
C2H2N4 | sym-tetrazine | 1.317 | 4 | 5 |
1.317 | 3 | 6 |