Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/cc-pV(T+d)Z
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 |
---|---|
1.764 | 0.046 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClCN | chlorocyanogen | 1.631 |
Highest value | SiH3CCl3 | (trichloromethyl)silane | 1.795 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3Cl | Methyl chloride | 1.790 | 1 | 2 |
ClCN | chlorocyanogen | 1.631 | 1 | 2 |
CH2Cl2 | Methylene chloride | 1.781 | 1 | 4 |
1.781 | 1 | 5 | ||
Cl2CS | Thiophosgene | 1.741 | 1 | 3 |
1.741 | 1 | 4 | ||
CF2Cl2 | difluorodichloromethane | 1.779 | 1 | 4 |
1.779 | 1 | 5 | ||
SiH3CCl3 | (trichloromethyl)silane | 1.795 | 2 | 6 |
1.795 | 2 | 7 | ||
1.795 | 2 | 8 |