Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/cc-pV(T+d)Z
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.72 | 1.72 | 1.73 | 1.73 | 1.74 | 1.74 | 1.75 | 1.75 | 1.76 | 1.76 | 1.77 | 1.77 | 1.78 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.759 | 0.020 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Cl2CS | Thiophosgene | 1.722 |
Highest value | SiH3CCl3 | (trichloromethyl)silane | 1.775 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3Cl | Methyl chloride | 1.775 | 1 | 2 |
CH2Cl2 | Methylene chloride | 1.764 | 1 | 4 |
1.764 | 1 | 5 | ||
Cl2CS | Thiophosgene | 1.722 | 1 | 3 |
1.722 | 1 | 4 | ||
CF2Cl2 | difluorodichloromethane | 1.760 | 1 | 4 |
1.760 | 1 | 5 | ||
SiH3CCl3 | (trichloromethyl)silane | 1.775 | 2 | 6 |
1.775 | 2 | 7 | ||
1.775 | 2 | 8 |