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 | 119.7 | 1.3 |
SO2F2 | Sulfuryl fluoride | 124.0 | 124.8 | -0.9 |
SO2 | Sulfur dioxide | 119.5 | 114.8 | 4.7 |
SO3 | Sulfur trioxide | 120.0 | 120.0 | -0.0 |
H2SO4 | Sulfuric acid | 101.3 | 92.2 | 9.1 |
H2SO4 | Sulfuric acid | 123.3 | 120.8 | 2.5 |
SO2Cl2 | Sulfuryl chloride | 130.4 | 122.0 | 8.3 |
PBEPBE/3-21G for aOSO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SO2F2 | Sulfuryl fluoride | -0.9 |
Most positive difference | H2SO4 | Sulfuric acid | 9.1 |