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- 110.0 111.3 -1.3
CH2F2 Methane, difluoro- 108.9 108.4 0.4
CH3CHF2 Ethane, 1,1-difluoro- 108.5 107.2 1.3
CHF3 Methane, trifluoro- 110.3 110.6 -0.2
CH3F Methyl fluoride 108.7 108.6 0.2
CHFClBr fluorochlorobromomethane 108.8 110.2 -1.4
C2H4F2 1,2-difluoroethane 108.2 108.3 -0.1
CH2CHCH2F Allyl Fluoride 107.4 107.0 0.4

B2PLYP=FULL/6-31G for aHCF

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


Differences greater than 4.5 are in the 4.5 bin. Differences less than -1.5 are in the -1.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CHFClBr fluorochlorobromomethane -1.4
Most positive difference CH3CHF2 Ethane, 1,1-difluoro- 1.3