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
CH2F2 Methane, difluoro- 108.9 108.8 0.0
CHF3 Methane, trifluoro- 110.3 110.5 -0.2

MP3=FULL/aug-cc-pCVTZ for aHCF

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


Differences greater than 0.08 are in the 0.08 bin. Differences less than -0.16 are in the -0.16 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart
-0.16 -0.14 -0.12 -0.1 -0.08 -0.06 -0.04 -0.02 0 0.02 0.04 0.06 0.08
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CHF3 Methane, trifluoro- -0.2
Most positive difference CH2F2 Methane, difluoro- 0.0