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 110.2 110.6 -0.4
CH3CH2SH ethanethiol 109.7 111.1 -1.4
CH3CH2SH ethanethiol 110.6 110.2 0.4
CH3CHS Thioacetaldehyde 119.4 114.8 4.6
CH3CHS Thioacetaldehyde 111.2 111.7 -0.5
CH3CHS Thioacetaldehyde 110.1 109.8 0.4
C2H4S Thiirane 117.9 118.1 -0.2
CH3CSNH2 Ethanethioamide 113.8 110.2 3.6

mPW1PW91/cc-pV(T+d)Z for aHCC

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


Differences greater than 10 are in the 10 bin. Differences less than -2 are in the -2 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
-2 -1 0 1 2 3 4 5 6 7 8 9 10
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -1.4
Most positive difference CH3CHS Thioacetaldehyde 4.6