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 108.9 108.6 0.3
CH3CH2SH ethanethiol 108.9 108.2 0.7
CH3CH2SH ethanethiol 108.1 108.2 -0.1
CH3CH2SH ethanethiol 106.6 98.3 8.3
CH3CH2SH ethanethiol 106.6 108.2 -1.6
CH3CH2SH ethanethiol 109.3 108.2 1.1
CH3CH2O Ethoxy radical 108.1 110.4 -2.3
CH3CH2O Ethoxy radical 106.5 106.3 0.2
CH3 Methyl radical 120.0 120.0 -0.0
CH2- methylene anion 103.0 103.1 -0.1
CH2 Methylene 135.5 131.8 3.7
CH2 Methylene 102.4 131.8 -29.5
CH2Cl chloromethyl radical 122.6 121.4 1.2

ROHF/aug-cc-pVTZ for aHCH

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


Differences greater than 30 are in the 30 bin. Differences less than -30 are in the -30 bin.

histogram chart 12
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-30 -25 -20 -15 -10 -5 0 5 10 15 20 25 30
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2 Methylene -29.5
Most positive difference CH3CH2SH ethanethiol 8.3