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 122.9 123.7 -0.8
CH3CH2SH ethanethiol 108.6 110.4 -1.8
CH3CH2SH ethanethiol 113.6 113.8 -0.1
CH3CHSHCH3 2-Propanethiol 111.2 111.8 -0.6
C3H7SH 1-Propanethiol 108.6 109.6 -1.0
C4H4S Thiophene 111.5 111.6 -0.1
C3H6S Thietane 90.6 90.9 -0.3
C2H4S Thiirane 65.9 65.9 -0.1
CH2SHCH2SH 1,2-Ethanedithiol 112.0 108.4 3.6
CH3SCH2CH3 Ethane, (methylthio)- 109.5 110.2 -0.7
C5H10S 2H-Thiopyran, tetrahydro- 112.7 112.7 0.0
C4H6S Thiophene, 2,5-dihydro- 105.0 106.0 -1.0
CH3CHS Thioacetaldehyde 125.3 126.0 -0.8

MP2/6-31G** for aCCS

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


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

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -1.8
Most positive difference CH2SHCH2SH 1,2-Ethanedithiol 3.6