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- 110.0 112.8 -2.8
CH2F2 Methane, difluoro- 108.9 109.1 -0.2
CH3CHF2 Ethane, 1,1-difluoro- 108.5 108.6 -0.1
CHF2Cl difluorochloromethane 109.0 112.4 -3.4
CHF3 Methane, trifluoro- 110.3 110.5 -0.2
C2H5F fluoroethane 106.1 109.1 -3.0
C2HF3 Trifluoroethylene 116.0 117.0 -1.0
CH2FI fluoroiodomethane 109.7 111.3 -1.7
CH3F Methyl fluoride 108.7 110.4 -1.6
CHFClBr fluorochlorobromomethane 108.8 112.5 -3.7
C2H4F2 1,2-difluoroethane 108.2 109.1 -0.9
C2H4F2 1,2-difluoroethane 109.6 109.8 -0.2
C2H4F2 1,2-difluoroethane 107.8 109.7 -1.9
CH2CHCH2F Allyl Fluoride 107.4 109.2 -1.8
HFCO formyl fluoride 109.9 109.3 0.6

HSEh1PBE/3-21G for aHCF

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


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

  Species Name Difference (degrees)
Most negative difference CHFClBr fluorochlorobromomethane -3.7
Most positive difference HFCO formyl fluoride 0.6