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 |
CCSD(T)=FULL/cc-pCVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.748 | 0.046 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClCN | chlorocyanogen | 1.636 |
Highest value | CH3Cl | Methyl chloride | 1.782 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3Cl | Methyl chloride | 1.782 | 1 | 2 |
ClCN | chlorocyanogen | 1.636 | 1 | 2 |
CH2Cl2 | Methylene chloride | 1.770 | 1 | 4 |
1.770 | 1 | 5 | ||
CF2Cl2 | difluorodichloromethane | 1.761 | 1 | 4 |
1.761 | 1 | 5 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.756 | 1 | 2 |