Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 122.0 | 123.5 | -1.5 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 87.0 | 85.1 | 1.9 |
CCD/6-31G for aClAlCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | -1.5 |
Most positive difference | Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 1.9 |