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)/Def2TZVPP
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.27 | 1.28 | 1.29 | 1.30 | 1.31 | 1.32 | 1.33 | 1.34 | 1.35 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.304 | 0.023 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF | Fluoromethylidyne | 1.277 |
Highest value | CH2F | fluoromethyl radical | 1.340 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.277 | 1 | 2 |
CH2F | fluoromethyl radical | 1.340 | 1 | 2 |
CF2 | Difluoromethylene | 1.301 | 1 | 2 |
1.301 | 1 | 3 |