Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/cc-pVDZ
8 | ||||||||||||||||||||||||||||||||||
7 | ||||||||||||||||||||||||||||||||||
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3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.230 | 0.103 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.077 |
Highest value | BrONO2 | Bromine nitrate | 1.479 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.171 | 1 | 2 |
NO+ | nitric oxide cation | 1.077 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.142 | 2 | 3 |
NOH | Hydroxyimidogen | 1.341 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.192 | 1 | 2 |
NH2OH | hydroxylamine | 1.455 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.301 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.323 | 2 | 3 |
N2O | Nitrous oxide | 1.193 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.205 | 1 | 2 |
1.205 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.130 | 1 | 2 |
1.130 | 1 | 3 | ||
HCNO | fulminic acid | 1.201 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.287 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.143 | 2 | 3 |
CH3NO | nitrosomethane | 1.218 | 2 | 3 |
BrONO2 | Bromine nitrate | 1.201 | 3 | 4 |
1.200 | 3 | 5 | ||
1.479 | 2 | 3 |