Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/3-21G*
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.56 | 2.57 | 2.57 | 2.58 | 2.58 | 2.59 | 2.59 | 2.60 | 2.60 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.576 | 0.015 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CaCl2 | Calcium Chloride | 2.566 |
Highest value | CaCl | calcium monochloride | 2.597 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CaCl | calcium monochloride | 2.597 | 1 | 2 |
CaCl2 | Calcium Chloride | 2.566 | 1 | 2 |
2.566 | 1 | 3 |