Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/cc-pVDZ
16 | ||||||||||||||||||||||||||||
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 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.254 | 0.126 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.114 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.776 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.216 | 1 | 2 |
N2 | Nitrogen diatomic | 1.119 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.137 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.114 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.259 | 1 | 2 |
N2H2 | (E)-diazene | 1.264 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.184 | 1 | 2 |
H2NN | Isodiazene | 1.228 | 1 | 2 |
N2H4 | Hydrazine | 1.450 | 1 | 2 |
N2H4+ | hydrazine cation | 1.320 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.455 | 1 | 2 |
CNN | Diazocarbene | 1.227 | 2 | 3 |
N3 | azide radical | 1.197 | 1 | 2 |
1.197 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.298 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.214 | 1 | 2 |
N2O | Nitrous oxide | 1.148 | 1 | 2 |
NNS | Nitrogen sulfide | 1.145 | 1 | 2 |
HN3 | hydrogen azide | 1.258 | 1 | 2 |
1.151 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.316 | 1 | 2 |
1.134 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.125 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.168 | 1 | 2 |
CH2N2 | diazirine | 1.246 | 2 | 3 |
CH2NN | diazomethane | 1.156 | 2 | 3 |
HNNNH+ | 1,2-Triazadienium | 1.194 | 1 | 2 |
1.194 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.365 | 2 | 3 |
CH3N3 | methyl azide | 1.250 | 2 | 3 |
1.155 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.258 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.258 | 1 | 2 |
CH3NHNHCH3 | dimethyl hydrazine | 1.437 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.358 | 2 | 3 |
1.302 | 3 | 4 | ||
1.377 | 4 | 5 | ||
N2O4 | Dinitrogen tetroxide | 1.776 | 1 | 2 |