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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
H2NCH2COOH Glycine 110.5 109.1 1.4
C3H8O2 Propylene glycol 108.0 109.3 -1.3
CH3CH2OH Ethanol 105.4 110.5 -5.1
HCOOH Formic acid 106.3 109.4 -3.1
CH3OH Methyl alcohol 108.9 110.3 -1.5
C4H10O Ethanol, 1,1-dimethyl- 108.0 110.3 -2.3
C2H6O2 1,2-Ethanediol 104.5 110.5 -6.0
C6H5OH phenol 109.0 111.3 -2.3
C3H8O2 1,3-Propanediol 109.0 110.5 -1.5
C3H8O2 1,3-Propanediol 97.0 110.5 -13.5
CH2CHOH ethenol 108.3 111.1 -2.8

HF/6-311+G(3df,2p) for aHOC

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


Differences greater than 10 are in the 10 bin. Differences less than -14 are in the -14 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-14 -12 -10 -8 -6 -4 -2 0 2 4 6 8 10
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H8O2 1,3-Propanediol -13.5
Most positive difference H2NCH2COOH Glycine 1.4