Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B3LYP/Sadlej_pVTZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.78 | 1.79 | 1.79 | 1.79 | 1.79 | 1.79 | 1.80 | 1.80 | 1.80 | 1.80 | 1.80 | 1.81 | 1.81 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.794 | 0.005 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF3Cl | Methane, chlorotrifluoro- | 1.785 |
Highest value | CH3Cl | Methyl chloride | 1.807 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3Cl | Methyl chloride | 1.807 | 1 | 2 |
CH2Cl2 | Methylene chloride | 1.793 | 1 | 4 |
1.793 | 1 | 5 | ||
CCl4 | Carbon tetrachloride | 1.795 | 1 | 2 |
1.795 | 1 | 3 | ||
1.795 | 1 | 4 | ||
1.795 | 1 | 5 | ||
CFCl3 | Trichloromonofluoromethane | 1.792 | 1 | 3 |
1.792 | 1 | 4 | ||
1.792 | 1 | 5 | ||
CF2Cl2 | difluorodichloromethane | 1.789 | 1 | 4 |
1.789 | 1 | 5 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.785 | 1 | 2 |