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 109.4 109.4 -0.0
CH3CH2SH ethanethiol 104.9 104.1 0.8
CH3CH2SH ethanethiol 109.3 109.4 -0.1
C3H6S3 1,3,5-Trithiane 112.8 106.8 6.0
C3H6S3 1,3,5-Trithiane 107.5 109.3 -1.8
CH2SHCH2SH 1,2-Ethanedithiol 107.0 110.1 -3.1
CH3SCH2CH3 Ethane, (methylthio)- 108.8 108.8 -0.0
CH3SCH2CH3 Ethane, (methylthio)- 106.7 111.5 -4.8
CH3SCH2CH3 Ethane, (methylthio)- 110.8 111.5 -0.7
CH3SSCH3 Disulfide, dimethyl 108.9 107.0 1.9
H2CS Thioformaldehyde 121.7 122.1 -0.4
CH3S thiomethoxy 110.0 106.6 3.4
HCS+ Thioformyl cation 180.0 180.0 0.0

LSDA/6-311G* 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 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart 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)- -4.8
Most positive difference C3H6S3 1,3,5-Trithiane 6.0