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)/6-311G**
16 | ||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.233 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.072 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.484 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.154 | 1 | 2 |
NO+ | nitric oxide cation | 1.072 | 1 | 2 |
HNO | Nitrosyl hydride | 1.215 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.131 | 2 | 3 |
NH2OH | hydroxylamine | 1.443 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.300 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.406 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.484 | 1 | 2 |
N2O | Nitrous oxide | 1.190 | 2 | 3 |
NO2+ | Nitrogen dioxide cation | 1.128 | 1 | 2 |
1.128 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.196 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.144 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.139 | 2 | 3 |
HCNO | fulminic acid | 1.205 | 1 | 2 |
FNO2 | Nitryl fluoride | 1.186 | 1 | 3 |
1.186 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.165 | 3 | 4 |
1.449 | 2 | 3 | ||
HNO3 | Nitric acid | 1.409 | 1 | 2 |
1.214 | 1 | 3 | ||
1.199 | 1 | 4 | ||
CH3NO2 | Methane, nitro- | 1.226 | 2 | 6 |
1.226 | 2 | 7 | ||
N2O3 | Dinitrogen trioxide | 1.149 | 1 | 3 |
1.207 | 2 | 4 | ||
1.206 | 2 | 5 | ||
C2H2N2O | Furazan | 1.373 | 1 | 2 |
1.373 | 1 | 3 | ||
N2O4 | Dinitrogen tetroxide | 1.196 | 1 | 3 |
1.196 | 1 | 4 | ||
1.196 | 2 | 5 | ||
1.196 | 2 | 6 | ||
C6H5NO | nitrosobenzene | 1.221 | 7 | 8 |