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
CH2FCH2CH3 1-Fluoropropane 107.2 108.3 -1.1
CH3F Methyl fluoride 108.7 109.6 -0.8
CHFClBr fluorochlorobromomethane 108.8 110.0 -1.2
C2H4F2 1,2-difluoroethane 108.2 109.3 -1.1
CH2CHCH2F Allyl Fluoride 107.4 108.3 -1.0

MP3=FULL/cc-pVDZ for aHCF

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


Differences greater than 2.22044604925031E-16 are in the 2.22044604925031E-16 bin. Differences less than -1.2 are in the -1.2 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-1.2 -1.1 -1 -0.9 -0.8 -0.7 -0.6 -0.5 -0.4 -0.3 -0.2 -9.99999999999999E-02 2.22044604925031E-16
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CHFClBr fluorochlorobromomethane -1.2
Most positive difference CH3F Methyl fluoride -0.8