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 107.7 110.0 -2.3
CH2Br2 dibromomethane 108.3 108.2 0.1
C2H5Br Ethyl bromide 105.4 108.1 -2.7
CH2BrCl Methane, bromochloro- 109.3 110.0 -0.7
CH2BrF Methane, bromofluoro- 108.5 107.5 1.0
CHFClBr fluorochlorobromomethane 108.5 108.9 -0.4

B2PLYP=FULL/STO-3G for aHCBr

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


Differences greater than 3 are in the 3 bin. Differences less than -3 are in the -3 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
-3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H5Br Ethyl bromide -2.7
Most positive difference CH2BrF Methane, bromofluoro- 1.0