Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/aug-cc-pVQZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.779 | 0.065 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CHFCl | Chlorofluoromethyl radical | 1.717 |
Highest value | CCl2- | dichloromethylene anion | 1.900 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3Cl+ | Methyl chloride cation | 1.860 | 1 | 2 |
CCl2- | dichloromethylene anion | 1.900 | 1 | 2 |
1.900 | 1 | 3 | ||
ClCO | carbonyl monochloride | 1.818 | 1 | 2 |
COHCl | Formyl chloride | 1.756 | 1 | 3 |
CHFCl | Chlorofluoromethyl radical | 1.717 | 1 | 4 |
COFCl | Carbonic chloride fluoride | 1.719 | 1 | 3 |
CFCl2 | dichlorofluoromethyl radical | 1.718 | 1 | 3 |
1.718 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.757 | 1 | 4 |
1.757 | 1 | 5 | ||
CHClBr2 | Methane, dibromochloro- | 1.755 | 1 | 3 |
CBrClF2 | Methane, bromochlorodifluoro- | 1.754 | 1 | 3 |