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- 110.0 112.0 -2.0
CH2F2 Methane, difluoro- 108.9 108.9 0.0
CH3CHF2 Ethane, 1,1-difluoro- 108.5 107.8 0.7
CHF3 Methane, trifluoro- 110.3 110.5 -0.1
C2H5F fluoroethane 106.1 108.9 -2.8
CHFClBr fluorochlorobromomethane 108.8 109.8 -1.0
C2H4F2 1,2-difluoroethane 108.2 110.3 -2.1
C2H4F2 1,2-difluoroethane 109.6 108.5 1.1
C2H4F2 1,2-difluoroethane 107.8 108.6 -0.8
CH2CHCH2F Allyl Fluoride 107.4 107.9 -0.5
HFCO formyl fluoride 109.9 109.4 0.5

CCSD=FULL/6-31G* for aHCF

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


Differences greater than 3 are in the 3 bin. Differences less than -3 are in the -3 bin.

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

  Species Name Difference (degrees)
Most negative difference C2H5F fluoroethane -2.8
Most positive difference C2H4F2 1,2-difluoroethane 1.1