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 109.4 109.0 0.4
CH3CH2SH ethanethiol 104.9 104.1 0.8
CH3CH2SH ethanethiol 109.3 109.0 0.3
C3H7SH 1-Propanethiol 109.4 109.2 0.2
C3H7SH 1-Propanethiol 109.4 109.2 0.2
C4H4S Thiophene 119.9 120.1 -0.2
C3H6S3 1,3,5-Trithiane 112.8 106.3 6.5
C3H6S3 1,3,5-Trithiane 107.5 109.7 -2.2
CH2SHCH2SH 1,2-Ethanedithiol 107.0 109.5 -2.5
CH3SCH2CH3 Ethane, (methylthio)- 108.8 108.9 -0.1
CH3SCH2CH3 Ethane, (methylthio)- 106.7 111.4 -4.7
CH3SCH2CH3 Ethane, (methylthio)- 110.8 111.4 -0.6
CH3SSCH3 Disulfide, dimethyl 108.9 106.0 2.9
H2CS Thioformaldehyde 121.7 122.1 -0.4
CH3SSH Hydrogen methyl disulfide 106.6 105.8 0.8
CH3SSH Hydrogen methyl disulfide 110.1 111.5 -1.4
HCS+ Thioformyl cation 180.0 180.0 0.0

B3PW91/6-31+G** for aHCS

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


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

  Species Name Difference (degrees)
Most negative difference CH3SCH2CH3 Ethane, (methylthio)- -4.7
Most positive difference C3H6S3 1,3,5-Trithiane 6.5