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
CH3CSNH2 Ethanethioamide 122.9 123.2 -0.3
CH3CH2SH ethanethiol 108.6 110.9 -2.3
CH3CH2SH ethanethiol 113.6 113.4 0.2
C2H4S Thiirane 65.9 66.0 -0.1
CH3CHS Thioacetaldehyde 125.3 125.9 -0.7

M06-2X/TZVP for aCCS

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


Differences greater than 3.5 are in the 3.5 bin. Differences less than -2.5 are in the -2.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart
-2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -2.3
Most positive difference CH3CH2SH ethanethiol 0.2