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
CH2F2 Methane, difluoro- 108.9 108.8 0.1
CH3CHF2 Ethane, 1,1-difluoro- 108.5 107.5 1.0
CHF3 Methane, trifluoro- 110.3 110.4 -0.1
CH3F Methyl fluoride 108.7 108.9 -0.1
CHFClBr fluorochlorobromomethane 108.8 109.4 -0.6
C2H4F2 1,2-difluoroethane 108.2 109.4 -1.2
C2H4F2 1,2-difluoroethane 109.6 108.3 1.3
C2H4F2 1,2-difluoroethane 107.8 108.2 -0.4
CH2CHCH2F Allyl Fluoride 107.4 111.3 -3.9
CH2CHCH2F Allyl Fluoride 107.1 108.0 -0.9
CH2CHCH2F Allyl Fluoride 114.7 107.1 7.6

CCD/TZVP for aHCF

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


Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2CHCH2F Allyl Fluoride -3.9
Most positive difference CH2CHCH2F Allyl Fluoride 7.6