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(T)=FULL/cc-pVQZ
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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 |
---|---|
1.236 | 0.114 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.064 |
Highest value | CNOH3 | 1,2-oxaziridine | 1.499 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.153 | 1 | 2 |
NO+ | nitric oxide cation | 1.064 | 1 | 2 |
HNO | Nitrosyl hydride | 1.209 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.127 | 2 | 3 |
NOH | Hydroxyimidogen | 1.327 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.179 | 1 | 2 |
NH2OH | hydroxylamine | 1.439 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.294 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.398 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.477 | 1 | 2 |
N2O | Nitrous oxide | 1.186 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.195 | 1 | 2 |
1.195 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.121 | 1 | 2 |
1.121 | 1 | 3 | ||
FNO | Nitrosyl fluoride | 1.134 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.137 | 2 | 3 |
NH2NO | Nitrosamide | 1.214 | 1 | 2 |
CNOH3 | 1,2-oxaziridine | 1.499 | 2 | 3 |
NO3- | nitrate anion | 1.254 | 1 | 2 |
1.254 | 1 | 3 | ||
1.254 | 1 | 4 | ||
CH3NO2 | Methane, nitro- | 1.220 | 2 | 6 |
1.220 | 2 | 7 |