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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 108.9 106.3 2.6
CF3COOH trifluoroacetic acid 107.0 109.7 -2.7
HOCH2COOH Hydroxyacetic acid 105.5 105.5 -0.0
HOCH2COOH Hydroxyacetic acid 105.2 104.4 0.8
C3H6O 2-Propen-1-ol 107.3 105.6 1.7
C2H2O4 Oxalic Acid 104.4 104.8 -0.4
HOCO+ Hydrocarboxyl cation 119.4 115.4 4.0

CCSD(T)/cc-pVDZ for aHOC

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


Differences greater than 9 are in the 9 bin. Differences less than -3 are in the -3 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 histogram chart histogram chart
-3 -2 -1 0 1 2 3 4 5 6 7 8 9
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CF3COOH trifluoroacetic acid -2.7
Most positive difference HOCO+ Hydrocarboxyl cation 4.0