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- 110.0 113.8 -3.8
CH2F2 Methane, difluoro- 108.9 109.8 -1.0
CH3CHF2 Ethane, 1,1-difluoro- 108.5 109.0 -0.5
CHF2Cl difluorochloromethane 109.0 111.3 -2.3
CHF3 Methane, trifluoro- 110.3 110.3 0.0
C2H5F fluoroethane 106.1 109.4 -3.3
C2HF3 Trifluoroethylene 116.0 116.7 -0.7
CH2FI fluoroiodomethane 109.7 109.9 -0.3
CH2FCH2CH3 1-Fluoropropane 107.2 109.5 -2.3
CH3F Methyl fluoride 108.7 110.6 -1.9
CHFClBr fluorochlorobromomethane 108.8 110.3 -1.5
C2H4F2 1,2-difluoroethane 108.2 108.4 -0.2
C2H4F2 1,2-difluoroethane 109.6 109.9 -0.3
C2H4F2 1,2-difluoroethane 107.8 109.9 -2.1
CH2CHCH2F Allyl Fluoride 107.4 109.6 -2.2
HFCO formyl fluoride 109.9 112.3 -2.4

HF/STO-3G 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 histogram chart
histogram chart 0 histogram chart 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 CH2CHF Ethene, fluoro- -3.8
Most positive difference CHF3 Methane, trifluoro- 0.0