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
CH2CHF Ethene, fluoro- 110.0 111.5 -1.5
CH2F2 Methane, difluoro- 108.9 108.4 0.4
CH3CHF2 Ethane, 1,1-difluoro- 108.5 107.1 1.4
CHF3 Methane, trifluoro- 110.3 110.8 -0.5
CH2FI fluoroiodomethane 109.7 108.8 0.8
CH2FCH2CH3 1-Fluoropropane 107.2 106.6 0.6
CH3F Methyl fluoride 108.7 108.2 0.5
CHFClBr fluorochlorobromomethane 108.8 109.5 -0.7
C2H4F2 1,2-difluoroethane 108.2 110.5 -2.3
C2H4F2 1,2-difluoroethane 109.6 107.5 2.1
C2H4F2 1,2-difluoroethane 107.8 106.9 0.9
CH2CHCH2F Allyl Fluoride 107.4 111.9 -4.5
CH2CHCH2F Allyl Fluoride 107.1 107.1 -0.0
CH2CHCH2F Allyl Fluoride 114.7 105.6 9.1

wB97X-D/LANL2DZ for aHCF

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


Differences greater than 18 are in the 18 bin. Differences less than -6 are in the -6 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-6 -4 -2 0 2 4 6 8 10 12 14 16 18
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2CHCH2F Allyl Fluoride -4.5
Most positive difference CH2CHCH2F Allyl Fluoride 9.1