Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/cc-pCVTZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.77 | 1.77 | 1.78 | 1.78 | 1.78 | 1.78 | 1.78 | 1.79 | 1.79 | 1.79 | 1.79 | 1.79 | 1.80 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.782 | 0.007 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF3Cl | Methane, chlorotrifluoro- | 1.774 |
Highest value | CH3Cl | Methyl chloride | 1.796 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3Cl | Methyl chloride | 1.796 | 1 | 2 |
CH2Cl2 | Methylene chloride | 1.783 | 1 | 4 |
1.783 | 1 | 5 | ||
CF2Cl2 | difluorodichloromethane | 1.777 | 1 | 4 |
1.777 | 1 | 5 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.774 | 1 | 2 |