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 |
---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 121.0 | 120.6 | 0.4 |
SO2F2 | Sulfuryl fluoride | 124.0 | 125.0 | -1.0 |
SO2 | Sulfur dioxide | 119.5 | 119.0 | 0.5 |
SO3 | Sulfur trioxide | 120.0 | 120.0 | -0.0 |
M06-2X/6-31G(2df,p) for aOSO
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0 | ||||||||||||||||||||||||||||||||||||||||
-1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SO2F2 | Sulfuryl fluoride | -1.0 |
Most positive difference | SO2 | Sulfur dioxide | 0.5 |