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 122.9 123.3 -0.4
CH3CH2SH ethanethiol 108.6 111.2 -2.6
CH3CH2SH ethanethiol 113.6 113.8 -0.2
CH3CHSHCH3 2-Propanethiol 111.2 111.6 -0.4
C3H7SH 1-Propanethiol 108.6 108.9 -0.3
C4H4S Thiophene 111.5 111.4 0.1
C3H6S Thietane 90.6 90.7 -0.1
C2H4S Thiirane 65.9 66.0 -0.1
CH3CHS Thioacetaldehyde 125.3 125.8 -0.6

SVWN/cc-pVDZ for aCCS

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


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

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -2.6
Most positive difference C4H4S Thiophene 0.1