Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/aug-cc-pVTZ
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 | 2.10 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.259 | 0.171 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HN3+ | Hydrazoic acid cation | 1.080 |
Highest value | ONNO | NO dimer | 1.980 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.186 | 1 | 2 |
N2 | Nitrogen diatomic | 1.114 | 1 | 2 |
N2+ | diatomic nitrogen cation | 1.133 | 1 | 2 |
NNH+ | Dinitrogen monohydride cation | 1.108 | 1 | 2 |
N2H2 | (Z)-Diazene | 1.254 | 1 | 2 |
N2H2 | (E)-diazene | 1.255 | 1 | 2 |
N2H2+ | trans-diazene cation | 1.174 | 1 | 2 |
H2NN | Isodiazene | 1.213 | 1 | 2 |
N2H4 | Hydrazine | 1.428 | 1 | 2 |
N2H4+ | hydrazine cation | 1.310 | 1 | 2 |
N2H5+ | protonated hydrazine | 1.439 | 1 | 2 |
CNN | Diazocarbene | 1.227 | 2 | 3 |
N3 | azide radical | 1.173 | 1 | 2 |
1.173 | 1 | 3 | ||
CN2 | 3H-Diazirin-3-ylidene | 1.299 | 2 | 3 |
N2O- | Nitrous oxide anion | 1.165 | 1 | 2 |
N2O | Nitrous oxide | 1.155 | 1 | 2 |
NNS | Nitrogen sulfide | 1.159 | 1 | 2 |
HN3 | hydrogen azide | 1.243 | 1 | 2 |
1.146 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.337 | 1 | 2 |
1.080 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.125 | 1 | 2 |
HNNO+ | Nitrous oxide, N-protonated | 1.155 | 1 | 2 |
CH2N2 | diazirine | 1.237 | 2 | 3 |
CH2NN | diazomethane | 1.171 | 2 | 3 |
HNNNH+ | 1,2-Triazadienium | 1.168 | 1 | 2 |
1.168 | 1 | 3 | ||
NH2NO | Nitrosamide | 1.327 | 2 | 3 |
ONNO | NO dimer | 1.980 | 1 | 2 |
N2F2 | (Z)-Difluorodiazene | 1.224 | 2 | 3 |
NH2NO2 | nitramide | 1.391 | 1 | 2 |
CH3N3 | methyl azide | 1.234 | 2 | 3 |
1.151 | 3 | 4 | ||
CH3NHN2+ | methyl azide, protonated | 1.274 | 2 | 3 |
1.123 | 3 | 4 | ||
CH3NNCH3 | (Z)-1,2-Dimethyldiazene | 1.253 | 1 | 2 |
CH3NNCH3 | (E)-1,2-Dimethyldiazene | 1.250 | 1 | 2 |
N2O3 | Dinitrogen trioxide | 1.851 | 1 | 2 |
CH2N4 | 1H-Tetrazole | 1.339 | 2 | 3 |
1.316 | 3 | 4 | ||
1.356 | 4 | 5 |