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
CH2CHF Ethene, fluoro- 110.0 112.1 -2.1

ROHF/6-311G** for aHCF

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


Differences greater than 0.200000000000001 are in the 0.200000000000001 bin. Differences less than -2.2 are in the -2.2 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-2.2 -2 -1.8 -1.6 -1.4 -1.2 -1 -0.8 -0.6 -0.4 -0.2 4.44089209850063E-16 0.200000000000001
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2CHF Ethene, fluoro- -2.1
Most positive difference CH2CHF Ethene, fluoro- -2.1