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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles


Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3OH Methyl alcohol 108.9 107.6 1.3
CF3COOH trifluoroacetic acid 107.0 109.4 -2.4
C3H6O 2-Propen-1-ol 107.3 107.7 -0.4
C2H2O4 Oxalic Acid 104.4 106.0 -1.6

B2PLYP=FULL/6-31G(2df,p) for aHOC

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


Differences greater than 3.5 are in the 3.5 bin. Differences less than -2.5 are in the -2.5 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
-2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CF3COOH trifluoroacetic acid -2.4
Most positive difference CH3OH Methyl alcohol 1.3