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
CH3Br methyl bromide 111.2 110.9 0.3
CH2CHF Ethene, fluoro- 120.1 119.7 0.4
C2H4F2 1,2-difluoroethane 110.0 109.9 0.1
CH3 Methyl radical 120.0 120.0 0.0
CH2 Methylene 135.5 132.1 3.4
CH2 Methylene 102.4 132.1 -29.7
CH2Cl chloromethyl radical 122.6 124.4 -1.8

ROMP2/TZVP for aHCH

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


Differences greater than 30 are in the 30 bin. Differences less than -30 are in the -30 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-30 -25 -20 -15 -10 -5 0 5 10 15 20 25 30
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2 Methylene -29.7
Most positive difference CH2 Methylene 3.4