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 122.9 122.8 0.1
CH3CH2SH ethanethiol 108.6 110.8 -2.2
CH3CH2SH ethanethiol 113.6 114.1 -0.5
C2H4S Thiirane 65.9 65.9 -0.1
CH3CHS Thioacetaldehyde 125.3 126.3 -1.0

HSEh1PBE/6-31G** for aCCS

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


Differences greater than 0.200000000000001 are in the 0.200000000000001 bin. Differences less than -2.2 are in the -2.2 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 histogram chart
-2.2 -2 -1.8 -1.6 -1.4 -1.2 -1 -0.8 -0.6 -0.4 -0.2 4.44089209850063E-16 0.200000000000001
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -2.2
Most positive difference CH3CSNH2 Ethanethioamide 0.1