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
C2H6O2S Dimethyl sulfone 103.3 104.0 -0.7
CH3SCH3 Dimethyl sulfide 98.9 98.6 0.3
C4H4S Thiophene 92.2 91.1 1.1
C3H6S Thietane 76.8 76.9 -0.1
C3H6S3 1,3,5-Trithiane 99.4 98.2 1.2
C2H4S Thiirane 48.3 48.2 0.0
CH3SCH2CH3 Ethane, (methylthio)- 99.0 105.6 -6.6
C5H10S 2H-Thiopyran, tetrahydro- 97.6 97.5 0.1
C4H6S Thiophene, 2,5-dihydro- 96.5 94.5 2.0

MP3=FULL/6-31G* for aCSC

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


Differences greater than 5 are in the 5 bin. Differences less than -7 are in the -7 bin.

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

  Species Name Difference (degrees)
Most negative difference CH3SCH2CH3 Ethane, (methylthio)- -6.6
Most positive difference C4H6S Thiophene, 2,5-dihydro- 2.0