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 116.1 116.3 -0.2
C2H4 Ethylene 117.6 116.8 0.8
CH3CH2SH ethanethiol 108.9 107.3 1.6
CH3CH2SH ethanethiol 108.1 108.1 0.0
CH3CH2SH ethanethiol 106.6 107.3 -0.7
CH3CH2SH ethanethiol 106.6 107.3 -0.7
CH3CH2SH ethanethiol 109.3 108.1 1.3
CH3CH2SH ethanethiol 106.9 108.0 -1.0
CH2Cl2 Methylene chloride 112.1 111.7 0.4
H2CS Thioformaldehyde 116.5 115.8 0.7
CH3 Methyl radical 120.0 120.0 -0.0
CH2Cl chloromethyl radical 122.6 124.3 -1.7
CH2F2 Methane, difluoro- 112.8 113.2 -0.4
CH3CH2SH ethanethiol 108.9 111.4 -2.5
CH3SH Methanethiol 110.3 108.8 1.5
CH3Cl Methyl chloride 110.8 110.4 0.3

M06-2X/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
histogram chart 0 histogram chart 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 1.6