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)/TZVP
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 |
---|---|
1.247 | 0.131 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NNH+ | Dinitrogen monohydride cation | 1.101 |
Highest value | N2O4 | Dinitrogen tetroxide | 1.778 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.201 | 1 | 2 |
N2 | Nitrogen diatomic | 1.105 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.124 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.101 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.253 | 1 | 2 |
N2H2 | (E)-diazene | 1.255 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.173 | 1 | 2 |
H2NN | Isodiazene | 1.222 | 1 | 2 |
N2H4 | Hydrazine | 1.443 | 1 | 2 |
N2H4+ | hydrazine cation | 1.319 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.454 | 1 | 2 |
CNN | Diazocarbene | 1.220 | 2 | 3 |
N3 | azide radical | 1.185 | 1 | 2 |
1.185 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.290 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.196 | 1 | 2 |
N2O | Nitrous oxide | 1.134 | 1 | 2 |
NNS | Nitrogen sulfide | 1.133 | 1 | 2 |
HN3 | hydrogen azide | 1.252 | 1 | 2 |
1.138 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.315 | 1 | 2 |
1.120 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.112 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.154 | 1 | 2 |
HNNNH+ | 1,2-Triazadienium | 1.183 | 1 | 2 |
1.183 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.353 | 2 | 3 |
NH2NO2 | nitramide | 1.416 | 1 | 2 |
CH3N3 | methyl azide | 1.241 | 2 | 3 |
1.143 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.250 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.248 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.358 | 2 | 3 |
1.295 | 3 | 4 | ||
1.377 | 4 | 5 | ||
N2O4 | Dinitrogen tetroxide | 1.778 | 1 | 2 |