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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 122.9 123.6 -0.7
CH3CH2SH ethanethiol 108.6 110.5 -1.9
CH3CH2SH ethanethiol 113.6 113.7 -0.0
CH3CHSHCH3 2-Propanethiol 111.2 111.7 -0.5
C3H7SH 1-Propanethiol 108.6 109.4 -0.8
C3H6S Thietane 90.6 91.1 -0.5
C2H4S Thiirane 65.9 65.9 -0.0
CH2SHCH2SH 1,2-Ethanedithiol 112.0 108.5 3.5
CH3SCH2CH3 Ethane, (methylthio)- 109.5 110.1 -0.6
C5H10S 2H-Thiopyran, tetrahydro- 112.7 112.6 0.1
C4H6S Thiophene, 2,5-dihydro- 105.0 105.9 -0.9
CH3CHS Thioacetaldehyde 125.3 126.3 -1.0

QCISD/6-311G* 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 -1.9
Most positive difference CH2SHCH2SH 1,2-Ethanedithiol 3.5