return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CHF2Cl difluorochloromethane 109.0 109.8 -0.8
C2H5F fluoroethane 106.1 107.7 -1.6
CH2FI fluoroiodomethane 109.7 109.7 -0.1
CH2FCH2CH3 1-Fluoropropane 107.2 107.9 -0.7
CH3F Methyl fluoride 108.7 109.2 -0.4
CHFClBr fluorochlorobromomethane 108.8 109.5 -0.7
C2H4F2 1,2-difluoroethane 108.2 109.5 -1.3
C2H4F2 1,2-difluoroethane 109.6 108.5 1.1
C2H4F2 1,2-difluoroethane 107.8 108.5 -0.7
CH2CHCH2F Allyl Fluoride 107.4 108.0 -0.6

MP4/6-311G** for aHCF

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


Differences greater than 4 are in the 4 bin. Differences less than -2 are in the -2 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 histogram chart histogram chart
-2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H5F fluoroethane -1.6
Most positive difference C2H4F2 1,2-difluoroethane 1.1