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
CH3CSNH2 Ethanethioamide 122.9 122.8 0.1
CH3CH2SH ethanethiol 108.6 111.0 -2.4
CH3CH2SH ethanethiol 113.6 113.6 -0.0
CH3CHSHCH3 2-Propanethiol 111.2 109.5 1.7
C3H7SH 1-Propanethiol 108.6 106.3 2.3
C4H4S Thiophene 111.5 111.4 0.1
C3H6S Thietane 90.6 90.7 -0.1
C2H4S Thiirane 65.9 65.9 -0.1
CH2SHCH2SH 1,2-Ethanedithiol 112.0 106.7 5.3
CH3SCH2CH3 Ethane, (methylthio)- 109.5 111.7 -2.2
C5H10S 2H-Thiopyran, tetrahydro- 112.7 112.6 0.1
C4H6S Thiophene, 2,5-dihydro- 105.0 106.0 -1.0
CH3CHS Thioacetaldehyde 125.3 126.2 -0.9

SVWN/6-31+G** for aCCS

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


Differences greater than 9 are in the 9 bin. Differences less than -3 are in the -3 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-3 -2 -1 0 1 2 3 4 5 6 7 8 9
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -2.4
Most positive difference CH2SHCH2SH 1,2-Ethanedithiol 5.3