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 107.7 108.0 -0.3
CH2Br2 dibromomethane 108.3 107.8 0.5
C2H5Br Ethyl bromide 105.4 105.4 0.0
CH2BrCl Methane, bromochloro- 109.3 107.2 2.1
CHFClBr fluorochlorobromomethane 108.5 107.3 1.2

B1B95/Def2TZVPP for aHCBr

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


Differences greater than 2 are in the 2 bin. Differences less than -0.4 are in the -0.4 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-0.4 -0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3Br methyl bromide -0.3
Most positive difference CH2BrCl Methane, bromochloro- 2.1