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 113.8 110.2 3.6
C2H4S Thiirane 117.9 117.9 0.0
CH3CHS Thioacetaldehyde 119.4 115.0 4.4
CH3CHS Thioacetaldehyde 111.2 111.3 -0.1
CH3CHS Thioacetaldehyde 110.1 109.8 0.4
CH3CH2SH ethanethiol 110.6 110.3 0.3
CH3CH2SH ethanethiol 109.7 110.9 -1.2
CH3CH2SH ethanethiol 110.2 110.5 -0.3

MP3/cc-pV(T+d)Z for aHCC

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


Differences greater than 4.5 are in the 4.5 bin. Differences less than -1.5 are in the -1.5 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 histogram chart histogram chart histogram chart
-1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -1.2
Most positive difference CH3CHS Thioacetaldehyde 4.4