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 109.4 108.4 1.0
CH3CH2SH ethanethiol 104.9 103.5 1.4
CH3CH2SH ethanethiol 109.3 108.4 0.9
CH2SHCH2SH 1,2-Ethanedithiol 107.0 109.2 -2.2
CH3SCH2CH3 Ethane, (methylthio)- 108.8 107.9 0.9
CH3SCH2CH3 Ethane, (methylthio)- 106.7 110.6 -3.9
CH3SCH2CH3 Ethane, (methylthio)- 110.8 110.6 0.2
CH3SSCH3 Disulfide, dimethyl 108.9 106.1 2.8
H2CS Thioformaldehyde 121.7 121.8 -0.1
CH3S thiomethoxy 110.0 106.8 3.2
HCS+ Thioformyl cation 180.0 180.0 0.0

LSDA/6-31G for aHCS

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


Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 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
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3SCH2CH3 Ethane, (methylthio)- -3.9
Most positive difference CH3S thiomethoxy 3.2