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
C2H3Cl Ethene, chloro- 123.8 123.7 0.1
C2H3Cl Ethene, chloro- 119.5 119.3 0.2
C2H3Cl Ethene, chloro- 121.0 122.1 -1.1
CH3CH2SH ethanethiol 110.2 104.1 6.1
CH3CH2SH ethanethiol 109.7 110.4 -0.7
CH3CH2SH ethanethiol 110.6 111.0 -0.4
CH3CH2Cl Ethyl chloride 111.8 112.0 -0.2
CH3CH2Cl Ethyl chloride 109.3 109.4 -0.1
CH3CH2Cl Ethyl chloride 110.5 111.0 -0.4

B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z for aHCC

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


Differences greater than 10 are in the 10 bin. Differences less than -2 are in the -2 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
-2 -1 0 1 2 3 4 5 6 7 8 9 10
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H3Cl Ethene, chloro- -1.1
Most positive difference CH3CH2SH ethanethiol 6.1