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- 108.9 108.8 0.0
CHF2Cl difluorochloromethane 109.0 110.3 -1.3
CHF3 Methane, trifluoro- 110.3 110.7 -0.3
C2H5F fluoroethane 106.1 108.2 -2.1
C2HF3 Trifluoroethylene 116.0 115.7 0.3
CH2FCH2CH3 1-Fluoropropane 107.2 107.1 0.1
CH3F Methyl fluoride 108.7 108.4 0.4
CHFClBr fluorochlorobromomethane 108.8 108.9 -0.1
C2H4F2 1,2-difluoroethane 108.2 109.8 -1.6
C2H4F2 1,2-difluoroethane 109.6 108.3 1.3
C2H4F2 1,2-difluoroethane 107.8 108.4 -0.6
CH2CHCH2F Allyl Fluoride 107.4 107.2 0.2
HFCO formyl fluoride 109.9 109.6 0.3
HCF Fluoromethylene 104.1 101.8 2.3

MP3=FULL/6-31+G** for aHCF

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


Differences greater than 3.5 are in the 3.5 bin. Differences less than -2.5 are in the -2.5 bin.

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

  Species Name Difference (degrees)
Most negative difference C2H5F fluoroethane -2.1
Most positive difference HCF Fluoromethylene 2.3