Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/cc-pCVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.76 | 1.76 | 1.77 | 1.77 | 1.77 | 1.77 | 1.77 | 1.78 | 1.78 | 1.78 | 1.78 | 1.78 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.769 | 0.005 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF3Cl | Methane, chlorotrifluoro- | 1.764 |
Highest value | CH3Cl | Methyl chloride | 1.780 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3Cl | Methyl chloride | 1.780 | 1 | 2 |
CH2Cl2 | Methylene chloride | 1.770 | 1 | 4 |
1.770 | 1 | 5 | ||
CF2Cl2 | difluorodichloromethane | 1.766 | 1 | 4 |
1.766 | 1 | 5 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.764 | 1 | 2 |