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)=FULL/6-31+G**
5 | ||||||||||||||||||||||||||||
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3 | ||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.307 | 0.042 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FCO+ | Carbonyl fluoride cation | 1.221 |
Highest value | CH2F | fluoromethyl radical | 1.359 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.297 | 1 | 2 |
CH2F | fluoromethyl radical | 1.359 | 1 | 2 |
FCO | Carbonyl fluoride | 1.350 | 1 | 2 |
FCO+ | Carbonyl fluoride cation | 1.221 | 1 | 2 |
CF2 | Difluoromethylene | 1.319 | 1 | 2 |
1.319 | 1 | 3 | ||
CFCl | chlorofluoromethylene | 1.322 | 1 | 2 |
HFCO+ | formyl fluoride cation | 1.268 | 1 | 3 |