return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CF3Br Bromotrifluoromethane 110.1 110.2 -0.1
CBrClF2 Methane, bromochlorodifluoro- 108.6 109.2 -0.6
CH2BrF Methane, bromofluoro- 111.0 110.3 0.7
CHFClBr fluorochlorobromomethane 109.0 109.1 -0.2

mPW1PW91/aug-cc-pVDZ for aFCBr

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


Differences greater than 1.8 are in the 1.8 bin. Differences less than -0.6 are in the -0.6 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
-0.6 -0.4 -0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CBrClF2 Methane, bromochlorodifluoro- -0.6
Most positive difference CH2BrF Methane, bromofluoro- 0.7