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- 110.0 111.9 -1.9
CH2F2 Methane, difluoro- 108.9 108.9 0.0
CH3CHF2 Ethane, 1,1-difluoro- 108.5 107.7 0.8
CHF2Cl difluorochloromethane 109.0 110.3 -1.3
CHF3 Methane, trifluoro- 110.3 110.3 0.0
C2H5F fluoroethane 106.1 108.0 -1.9
C2HF3 Trifluoroethylene 116.0 116.2 -0.2
CH3F Methyl fluoride 108.7 109.7 -0.9
CHFClBr fluorochlorobromomethane 108.8 110.5 -1.7
C2H4F2 1,2-difluoroethane 108.2 109.6 -1.4
C2H4F2 1,2-difluoroethane 109.6 108.7 0.9
C2H4F2 1,2-difluoroethane 107.8 108.8 -1.0
CH2CHCH2F Allyl Fluoride 107.4 108.2 -0.9
HFCO formyl fluoride 109.9 109.3 0.6

B3PW91/6-31G* 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 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart 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 -1.9
Most positive difference C2H4F2 1,2-difluoroethane 0.9