return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

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 97.6 -1.0
C2H6O2S Dimethyl sulfone 103.3 106.0 -2.7
CH3SCH3 Dimethyl sulfide 98.9 99.0 -0.1
C4H4S Thiophene 92.2 90.1 2.1
C3H6S Thietane 76.8 75.4 1.4
C3H6S3 1,3,5-Trithiane 99.4 98.0 1.5
C2H4S Thiirane 48.3 45.5 2.8
CH3SCH2CH3 Ethane, (methylthio)- 99.0 99.2 -0.2
C5H10S 2H-Thiopyran, tetrahydro- 97.6 97.0 0.6
C4H6S Thiophene, 2,5-dihydro- 96.5 93.0 3.5

B3LYP/CEP-31G for aCSC

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 2 histogram chart
histogram chart 0 histogram chart 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 C2H6O2S Dimethyl sulfone -2.7
Most positive difference C4H6S Thiophene, 2,5-dihydro- 3.5