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
CH3CH2SH ethanethiol 108.6 111.0 -2.4
CH3CH2SH ethanethiol 113.6 113.6 0.0
C2H4S Thiirane 65.9 66.0 -0.1
CH2SHCH2SH 1,2-Ethanedithiol 112.0 107.5 4.5
CH3SCH2CH3 Ethane, (methylthio)- 109.5 109.6 -0.1
C5H10S 2H-Thiopyran, tetrahydro- 112.7 112.7 0.0
C4H6S Thiophene, 2,5-dihydro- 105.0 106.0 -1.0
CH3CHS Thioacetaldehyde 125.3 126.1 -0.8

LSDA/6-31G** for aCCS

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
-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 CH3CH2SH ethanethiol -2.4
Most positive difference CH2SHCH2SH 1,2-Ethanedithiol 4.5