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
H2CO Formaldehyde 116.1 116.0 0.2
CH3Cl Methyl chloride 110.8 110.5 0.3
CH3CH2SH ethanethiol 108.9 111.4 -2.5
CH3CH2SH ethanethiol 108.9 107.2 1.7
CH3CH2SH ethanethiol 108.1 107.9 0.2
CH3CH2SH ethanethiol 106.6 107.2 -0.6
CH3CH2SH ethanethiol 106.6 107.2 -0.6
CH3CH2SH ethanethiol 109.3 107.9 1.4
CH3CH2SH ethanethiol 106.9 107.9 -1.0
CH2Cl2 Methylene chloride 112.1 111.7 0.4
CH2F2 Methane, difluoro- 112.8 113.1 -0.3
CH2Cl chloromethyl radical 122.6 124.2 -1.6
H2CS Thioformaldehyde 116.5 115.9 0.6
CH3SH Methanethiol 110.3 108.8 1.5

B2PLYP=FULLultrafine/cc-pCVTZ for aHCH

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


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

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -2.5
Most positive difference CH3CH2SH ethanethiol 1.7