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
CH3CSNH2 Ethanethioamide 122.9 123.7 -0.8
CH3CH2SH ethanethiol 108.6 110.7 -2.1
CH3CH2SH ethanethiol 113.6 113.7 -0.1
CH3CHSHCH3 2-Propanethiol 111.2 111.8 -0.6
C3H7SH 1-Propanethiol 108.6 109.3 -0.7
C3H6S Thietane 90.6 90.9 -0.3
C2H4S Thiirane 65.9 66.0 -0.1
CH2SHCH2SH 1,2-Ethanedithiol 112.0 108.3 3.7
CH3SCH2CH3 Ethane, (methylthio)- 109.5 110.0 -0.5
C5H10S 2H-Thiopyran, tetrahydro- 112.7 112.6 0.1
C4H6S Thiophene, 2,5-dihydro- 105.0 106.1 -1.1
CH3CHS Thioacetaldehyde 125.3 125.8 -0.5

MP2=FULL/cc-pVDZ for aCCS

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


Differences greater than 3.5 are in the 3.5 bin. Differences less than -2.5 are in the -2.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -2.1
Most positive difference CH2SHCH2SH 1,2-Ethanedithiol 3.7