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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 110.5 105.4 5.1
CH3CH2OH Ethanol 105.4 107.0 -1.6
HCOOH Formic acid 106.3 105.4 0.9
CH3OH Methyl alcohol 108.9 106.6 2.3
CH3OH Methyl alcohol 108.9 106.6 2.3
CF3COOH trifluoroacetic acid 107.0 109.7 -2.7
HOCH2COOH Hydroxyacetic acid 105.5 105.8 -0.3
HOCH2COOH Hydroxyacetic acid 105.2 104.9 0.3
C3H6O 2-Propen-1-ol 107.3 106.8 0.5
C2H2O4 Oxalic Acid 104.4 105.4 -1.0
C2H2O4 Oxalic Acid 104.4 105.4 -1.0
C3H8O2 1,3-Propanediol 109.0 105.0 4.0
C3H8O2 1,3-Propanediol 97.0 107.7 -10.7
CH2CHOH ethenol 108.3 107.3 1.0
HOCO+ Hydrocarboxyl cation 119.4 115.7 3.7

QCISD/cc-pVDZ for aHOC

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


Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 bin.

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

  Species Name Difference (degrees)
Most negative difference C3H8O2 1,3-Propanediol -10.7
Most positive difference H2NCH2COOH Glycine 5.1