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
CH2Br2 dibromomethane 112.9 112.8 0.1
CHBr3 bromoform 111.7 111.2 0.5
CBr4 Carbon tetrabromide 109.5 109.5 -0.0
COBr2 Carbonic dibromide 112.3 111.7 0.6

MP2=FULL/6-31G** for aBrCBr

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


Differences greater than 1.1 are in the 1.1 bin. Differences less than -0.1 are in the -0.1 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
-0.1 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1 1.1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CBr4 Carbon tetrabromide -0.0
Most positive difference COBr2 Carbonic dibromide 0.6