IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CS2 | Carbon disulfide | 180.0 | 180.0 | 0.0 |
CS2 | Carbon disulfide | 180.0 | 180.0 | 0.0 |
C3H6S3 | 1,3,5-Trithiane | 116.5 | 116.5 | -0.1 |
mPW1PW91/6-311G* for aSCS
Histogram of angle differences (in degrees) vs number of species
Differences greater than 6.93889390390723E-18 are in the 6.93889390390723E-18 bin. Differences less than -0.06 are in the -0.06 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.06 | -0.055 | -0.05 | -0.045 | -0.04 | -0.035 | -0.03 | -0.025 | -0.02 | -0.015 | -9.99999999999999E-03 | -4.99999999999999E-03 | 6.93889390390723E-18 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H6S3 | 1,3,5-Trithiane | -0.1 |
Most positive difference | C3H6S3 | 1,3,5-Trithiane | -0.1 |