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 122.9 123.4 -0.5
CH3CH2SH ethanethiol 108.6 110.6 -2.0
CH3CH2SH ethanethiol 113.6 114.0 -0.4
CH3CHSHCH3 2-Propanethiol 111.2 111.9 -0.7
C3H7SH 1-Propanethiol 108.6 109.9 -1.3
C4H8S Thiophene, tetrahydro- 106.1 56.3 49.8
C4H4S Thiophene 111.5 111.8 -0.3
C3H6S Thietane 90.6 91.6 -1.0
C2H4S Thiirane 65.9 66.0 -0.1
CH2SHCH2SH 1,2-Ethanedithiol 112.0 108.3 3.7
CH3SCH2CH3 Ethane, (methylthio)- 109.5 110.9 -1.4
C5H10S 2H-Thiopyran, tetrahydro- 112.7 113.0 -0.3
C4H6S Thiophene, 2,5-dihydro- 105.0 105.7 -0.7
CH3CHS Thioacetaldehyde 125.3 126.5 -1.2

wB97X-D/6-31G* for aCCS

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


Differences greater than 55 are in the 55 bin. Differences less than -5 are in the -5 bin.

histogram chart 12
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-5 0 5 10 15 20 25 30 35 40 45 50 55
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -2.0
Most positive difference C4H8S Thiophene, tetrahydro- 49.8