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
CH3Br methyl bromide 111.2 111.2 -0.0
CH2CHF Ethene, fluoro- 120.1 119.1 1.0
CH3CH2SH ethanethiol 109.3 108.2 1.1
CH2Cl chloromethyl radical 122.6 121.3 1.3
CH3CH2SH ethanethiol 106.6 108.2 -1.6
CH3CH2SH ethanethiol 106.6 98.3 8.3
CH3CH2SH ethanethiol 108.1 108.2 -0.1
CH3CH2SH ethanethiol 108.9 108.2 0.7
CH3CH2SH ethanethiol 108.9 108.6 0.3

ROHF/daug-cc-pVTZ for aHCH

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 2 histogram chart histogram chart
histogram chart 0 histogram chart 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 CH3CH2SH ethanethiol -1.6
Most positive difference CH3CH2SH ethanethiol 8.3