return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3CH2SH ethanethiol 109.4 109.1 0.3
CH3CH2SH ethanethiol 104.9 104.2 0.7
CH3CH2SH ethanethiol 109.3 109.1 0.1
H2CS Thioformaldehyde 121.7 122.1 -0.3
CH3SSH Hydrogen methyl disulfide 106.6 106.0 0.6
CH3SSH Hydrogen methyl disulfide 110.1 111.4 -1.3
C3H6S3 1,3,5-Trithiane 107.5 109.7 -2.2
C3H6S3 1,3,5-Trithiane 112.8 106.4 6.4
CH3SOCH3 Dimethyl sulfoxide 109.6 110.0 -0.4
CH3SOCH3 Dimethyl sulfoxide 108.3 107.0 1.3

PBE1PBE/6-31+G** for aHCS

Histogram of angle differences (in degrees) vs number of species


Differences greater than 9 are in the 9 bin. Differences less than -3 are in the -3 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-3 -2 -1 0 1 2 3 4 5 6 7 8 9
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H6S3 1,3,5-Trithiane -2.2
Most positive difference C3H6S3 1,3,5-Trithiane 6.4