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(T)/cc-pCVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.75 | 1.76 | 1.76 | 1.77 | 1.77 | 1.78 | 1.78 | 1.79 | 1.79 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.768 | 0.010 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF3Cl | Methane, chlorotrifluoro- | 1.759 |
Highest value | CH3Cl | Methyl chloride | 1.786 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3Cl | Methyl chloride | 1.786 | 1 | 2 |
CF2Cl2 | difluorodichloromethane | 1.764 | 1 | 4 |
1.764 | 1 | 5 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.759 | 1 | 2 |