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 |
---|---|---|---|---|
CS2 | Carbon disulfide | 180.0 | 180.0 | 0.0 |
C3H6S3 | 1,3,5-Trithiane | 116.5 | 116.5 | -0.0 |
B3LYP/cc-pVDZ for aSCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.014 | -0.012 | -0.01 | -0.008 | -0.006 | -0.004 | -0.002 | 0 | 0.002 | 0.004 | 0.006 | 0.008 | 0.01 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H6S3 | 1,3,5-Trithiane | -0.0 |
Most positive difference | C3H6S3 | 1,3,5-Trithiane | -0.0 |