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 109.4 109.4 -0.0
CH3CH2SH ethanethiol 104.9 110.8 -6.0
CH3CH2SH ethanethiol 109.3 109.4 -0.2
H2CS Thioformaldehyde 121.7 122.1 -0.4
CH3SSH Hydrogen methyl disulfide 106.6 106.1 0.5
CH3SSH Hydrogen methyl disulfide 110.1 111.4 -1.3

LSDA/cc-pV(T+d)Z for aHCS

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


Differences greater than 6 are in the 6 bin. Differences less than -6 are in the -6 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
-6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -6.0
Most positive difference CH3SSH Hydrogen methyl disulfide 0.5