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 109.4 111.0 -1.6
CH3CH2SH ethanethiol 104.9 106.4 -1.5
CH3CH2SH ethanethiol 109.3 111.0 -1.7
CH2SHCH2SH 1,2-Ethanedithiol 107.0 111.1 -4.1
CH3SCH2CH3 Ethane, (methylthio)- 108.8 110.2 -1.4
CH3SCH2CH3 Ethane, (methylthio)- 106.7 112.0 -5.3
CH3SCH2CH3 Ethane, (methylthio)- 110.8 112.0 -1.2
CH3SSCH3 Disulfide, dimethyl 108.9 107.8 1.1
H2CS Thioformaldehyde 121.7 124.0 -2.2
CH3S thiomethoxy 110.0 108.5 1.5
HCS+ Thioformyl cation 180.0 180.0 0.0

LSDA/STO-3G 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 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 CH3SCH2CH3 Ethane, (methylthio)- -5.3
Most positive difference CH3S thiomethoxy 1.5