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 109.4 109.4 -0.0
CH3CH2SH ethanethiol 104.9 105.1 -0.3
CH3CH2SH ethanethiol 109.3 109.4 -0.2
C3H6S3 1,3,5-Trithiane 112.8 106.7 6.1
C3H6S3 1,3,5-Trithiane 107.5 109.6 -2.1
CH3SSCH3 Disulfide, dimethyl 108.9 106.9 2.0
H2CS Thioformaldehyde 121.7 122.3 -0.6
CH3SSH Hydrogen methyl disulfide 106.6 106.6 0.0
CH3SSH Hydrogen methyl disulfide 110.1 110.8 -0.7
HCS+ Thioformyl cation 180.0 180.0 0.0

QCISD/3-21G* 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 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 -2.1
Most positive difference C3H6S3 1,3,5-Trithiane 6.1