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 107.7 107.9 -0.2
CH2Br2 dibromomethane 108.3 108.0 0.3
C2H5Br Ethyl bromide 105.4 105.6 -0.2
CH2BrCl Methane, bromochloro- 109.3 106.9 2.4
CHBr3 bromoform 107.2 108.3 -1.1
CH2BrF Methane, bromofluoro- 108.5 107.9 0.6
CHFClBr fluorochlorobromomethane 108.5 108.0 0.5

MP2=FULL/6-31+G** for aHCBr

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


Differences greater than 4.5 are in the 4.5 bin. Differences less than -1.5 are in the -1.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CHBr3 bromoform -1.1
Most positive difference CH2BrCl Methane, bromochloro- 2.4