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 109.4 109.5 -0.1
CH3CH2SH ethanethiol 104.9 110.0 -5.1
CH3CH2SH ethanethiol 109.3 109.5 -0.2
C3H6S3 1,3,5-Trithiane 112.8 106.6 6.2
C3H6S3 1,3,5-Trithiane 107.5 109.6 -2.1
H2CS Thioformaldehyde 121.7 122.3 -0.5
CH3SSH Hydrogen methyl disulfide 106.6 106.6 0.0
CH3SSH Hydrogen methyl disulfide 110.1 110.8 -0.7

MP3=FULL/3-21G* for aHCS

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


Differences greater than 6 are in the 6 bin. Differences less than -6 are in the -6 bin.

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

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -5.1
Most positive difference C3H6S3 1,3,5-Trithiane 6.2