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- 108.9 108.7 0.1
CH3CHF2 Ethane, 1,1-difluoro- 108.5 107.5 1.0
CHF2Cl difluorochloromethane 109.0 110.2 -1.2
CHF3 Methane, trifluoro- 110.3 110.4 -0.1
C2H5F fluoroethane 106.1 107.6 -1.5
C2HF3 Trifluoroethylene 116.0 116.5 -0.5
CH2FI fluoroiodomethane 109.7 110.0 -0.4
CH3F Methyl fluoride 108.7 109.2 -0.5
C2H4F2 1,2-difluoroethane 108.2 109.6 -1.4
C2H4F2 1,2-difluoroethane 109.6 108.3 1.3
C2H4F2 1,2-difluoroethane 107.8 108.3 -0.5
CH2CHCH2F Allyl Fluoride 107.4 107.9 -0.6
HFCO formyl fluoride 109.9 109.1 0.8

B1B95/6-311G** 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
histogram chart 2 histogram chart
histogram chart 0 histogram chart 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 CH2CHF Ethene, fluoro- -2.0
Most positive difference C2H4F2 1,2-difluoroethane 1.3