Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.18 | 1.20 | 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 |
---|---|
1.295 | 0.040 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FCO+ | Carbonyl fluoride cation | 1.199 |
Highest value | CH2F2 | Methane, difluoro- | 1.350 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.270 | 1 | 2 |
CH2F+ | fluoromethyl cation | 1.225 | 1 | 2 |
CH3F+ | methyl fluoride cation | 1.271 | 1 | 2 |
FCO | Carbonyl fluoride | 1.319 | 1 | 2 |
FCO+ | Carbonyl fluoride cation | 1.199 | 1 | 2 |
CF2 | Difluoromethylene | 1.294 | 1 | 2 |
1.294 | 1 | 3 | ||
CFCl | chlorofluoromethylene | 1.290 | 1 | 2 |
CHF2 | difluoromethyl radical | 1.320 | 1 | 3 |
1.320 | 1 | 4 | ||
HCCF | Fluoroacetylene | 1.276 | 1 | 3 |
CHFCl | Chlorofluoromethyl radical | 1.325 | 1 | 3 |
CH2F2 | Methane, difluoro- | 1.350 | 1 | 4 |
1.350 | 1 | 5 | ||
CF2O | Carbonic difluoride | 1.305 | 2 | 3 |
1.305 | 2 | 4 |