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 122.9 123.0 -0.1
CH3CH2SH ethanethiol 108.6 110.7 -2.1
CH3CH2SH ethanethiol 113.6 113.5 0.1
CH3CHSHCH3 2-Propanethiol 111.2 109.6 1.6
C3H7SH 1-Propanethiol 108.6 106.5 2.1
C4H4S Thiophene 111.5 111.7 -0.2
C3H6S Thietane 90.6 91.2 -0.6
C2H4S Thiirane 65.9 65.9 -0.0
CH2SHCH2SH 1,2-Ethanedithiol 112.0 106.8 5.2
CH3SCH2CH3 Ethane, (methylthio)- 109.5 109.6 -0.1
C5H10S 2H-Thiopyran, tetrahydro- 112.7 112.6 0.1
C4H6S Thiophene, 2,5-dihydro- 105.0 105.8 -0.8
CH3CHS Thioacetaldehyde 125.3 126.1 -0.8

M06-2X/6-31G* for aCCS

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


Differences greater than 9 are in the 9 bin. Differences less than -3 are in the -3 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-3 -2 -1 0 1 2 3 4 5 6 7 8 9
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -2.1
Most positive difference CH2SHCH2SH 1,2-Ethanedithiol 5.2