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 | 121.3 | -0.3 |
SO2F2 | Sulfuryl fluoride | 124.0 | 127.8 | -3.8 |
SO2 | Sulfur dioxide | 119.5 | 106.7 | 12.8 |
SO3 | Sulfur trioxide | 120.0 | 120.0 | 0.0 |
H2SO4 | Sulfuric acid | 101.3 | 97.3 | 4.0 |
H2SO4 | Sulfuric acid | 123.3 | 128.7 | -5.4 |
SO2Cl2 | Sulfuryl chloride | 130.4 | 120.1 | 10.2 |
B3LYP/STO-3G for aOSO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2SO4 | Sulfuric acid | -5.4 |
Most positive difference | SO2 | Sulfur dioxide | 12.8 |