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 |
HSEh1PBE/cc-pCVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.76 | 1.76 | 1.76 | 1.76 | 1.77 | 1.77 | 1.77 | 1.77 | 1.77 | 1.78 | 1.78 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.764 | 0.006 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF3Cl | Methane, chlorotrifluoro- | 1.758 |
Highest value | CH3Cl | Methyl chloride | 1.776 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3Cl | Methyl chloride | 1.776 | 1 | 2 |
CH2Cl2 | Methylene chloride | 1.765 | 1 | 4 |
1.765 | 1 | 5 | ||
CF2Cl2 | difluorodichloromethane | 1.761 | 1 | 4 |
1.761 | 1 | 5 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.758 | 1 | 2 |