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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3SOCH3 Dimethyl sulfoxide 96.6 98.0 -1.4
C2H6O2S Dimethyl sulfone 103.3 104.3 -1.0
CH3SCH3 Dimethyl sulfide 98.9 100.4 -1.5
C4H8S Thiophene, tetrahydro- 93.4 66.6 26.8
C4H4S Thiophene 92.2 91.6 0.6
C3H6S Thietane 76.8 77.6 -0.8
C3H6S3 1,3,5-Trithiane 99.4 100.1 -0.6
C2H4S Thiirane 48.3 48.1 0.2
CH3SCH2CH3 Ethane, (methylthio)- 99.0 104.8 -5.8
C5H10S 2H-Thiopyran, tetrahydro- 97.6 99.0 -1.4
C4H6S Thiophene, 2,5-dihydro- 96.5 94.8 1.7

HF/Def2TZVPP for aCSC

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


Differences greater than 50 are in the 50 bin. Differences less than -10 are in the -10 bin.

histogram chart 10
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
-10 -5 0 5 10 15 20 25 30 35 40 45 50
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3SCH2CH3 Ethane, (methylthio)- -5.8
Most positive difference C4H8S Thiophene, tetrahydro- 26.8