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 107.2 107.5 -0.3
CH3F Methyl fluoride 108.7 109.0 -0.3
CHFClBr fluorochlorobromomethane 108.8 110.1 -1.3
HFCO formyl fluoride 109.9 109.1 0.8

LSDA/aug-cc-pVDZ for aHCF

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


Differences greater than 1 are in the 1 bin. Differences less than -1.4 are in the -1.4 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
-1.4 -1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.4 0.6 0.8 1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CHFClBr fluorochlorobromomethane -1.3
Most positive difference HFCO formyl fluoride 0.8