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
CH3CH2SH ethanethiol 109.4 109.3 0.1
CH3CH2SH ethanethiol 104.9 110.5 -5.6
CH3CH2SH ethanethiol 109.3 109.3 -0.1
C4H4S Thiophene 119.9 120.4 -0.5
CH3SSCH3 Disulfide, dimethyl 108.9 106.6 2.3
H2CS Thioformaldehyde 121.7 121.9 -0.1
CH3SSH Hydrogen methyl disulfide 106.6 106.3 0.3
CH3SSH Hydrogen methyl disulfide 110.1 110.8 -0.7
CH3S thiomethoxy 110.0 26.6 83.4

MP2=FULL/cc-pV(T+d)Z for aHCS

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


Differences greater than 110 are in the 110 bin. Differences less than -10 are in the -10 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-10 0 10 20 30 40 50 60 70 80 90 100 110
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -5.6
Most positive difference CH3S thiomethoxy 83.4