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 111.2 111.0 0.1
CH2CHF Ethene, fluoro- 120.1 119.5 0.6
CH3CH2O Ethoxy radical 108.1 110.8 -2.7
CH3CH2O Ethoxy radical 106.5 105.5 1.0
CH3 Methyl radical 120.0 120.0 0.0
CH2 Methylene 135.5 130.9 4.6
CH2 Methylene 102.4 130.9 -28.6
CH2Cl chloromethyl radical 122.6 123.4 -0.8
C2H4F2 1,2-difluoroethane 110.0 109.4 0.6

ROMP2/6-31G** 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 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 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 -28.6
Most positive difference CH2 Methylene 4.6