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 |
---|---|---|---|---|
S8 | Octasulfur | 107.9 | 114.1 | -6.2 |
S3 | Sulfur trimer | 117.4 | 117.2 | 0.2 |
HSSSH | trisulfane | 107.0 | 107.5 | -0.4 |
HSSSH | trisulfane | 106.9 | 107.5 | -0.5 |
wB97X-D/cc-pVTZ for aSSS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | S8 | Octasulfur | -6.2 |
Most positive difference | S3 | Sulfur trimer | 0.2 |