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-pVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.298 | 0.048 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FCO+ | Carbonyl fluoride cation | 1.205 |
Highest value | CH3F | Methyl fluoride | 1.381 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.276 | 1 | 2 |
CH2F | fluoromethyl radical | 1.338 | 1 | 2 |
CH3F | Methyl fluoride | 1.381 | 1 | 2 |
FCO | Carbonyl fluoride | 1.328 | 1 | 2 |
FCO+ | Carbonyl fluoride cation | 1.205 | 1 | 2 |
CF2 | Difluoromethylene | 1.301 | 1 | 2 |
1.301 | 1 | 3 | ||
CFCl | chlorofluoromethylene | 1.296 | 1 | 2 |
HFCO+ | formyl fluoride cation | 1.252 | 1 | 3 |