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 107.7 108.4 -0.6
CH2Br2 dibromomethane 108.3 107.9 0.4
C2H5Br Ethyl bromide 105.4 106.1 -0.7
CH2BrCl Methane, bromochloro- 109.3 107.4 1.9
CHBr3 bromoform 107.2 106.9 0.3
CH2BrF Methane, bromofluoro- 108.5 107.5 1.0
CHFClBr fluorochlorobromomethane 108.5 107.6 0.9

CCD/6-311G** for aHCBr

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


Differences greater than 5 are in the 5 bin. Differences less than -1 are in the -1 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
-1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5 5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H5Br Ethyl bromide -0.7
Most positive difference CH2BrCl Methane, bromochloro- 1.9