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/aug-cc-pVDZ
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 | 1.44 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.322 | 0.051 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FCO+ | Carbonyl fluoride cation | 1.220 |
Highest value | CH3F | Methyl fluoride | 1.408 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.303 | 1 | 2 |
CH2F | fluoromethyl radical | 1.363 | 1 | 2 |
CH3F | Methyl fluoride | 1.408 | 1 | 2 |
FCO | Carbonyl fluoride | 1.358 | 1 | 2 |
FCO+ | Carbonyl fluoride cation | 1.220 | 1 | 2 |
CF2 | Difluoromethylene | 1.324 | 1 | 2 |
1.324 | 1 | 3 | ||
CFCl | chlorofluoromethylene | 1.324 | 1 | 2 |
HFCO+ | formyl fluoride cation | 1.270 | 1 | 3 |