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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 110.5 113.9 -3.4
C3H8O2 Propylene glycol 108.0 111.8 -3.8
CH3CH2OH Ethanol 105.4 113.5 -8.1
HCOOH Formic acid 106.3 114.4 -8.1
CH3OH Methyl alcohol 108.9 113.2 -4.4
CH3OH Methyl alcohol 108.9 113.2 -4.3
C4H10O Ethanol, 1,1-dimethyl- 108.0 113.1 -5.1
CF3COOH trifluoroacetic acid 107.0 110.0 -3.0
HOCH2COOH Hydroxyacetic acid 105.5 114.3 -8.8
HOCH2COOH Hydroxyacetic acid 105.2 113.4 -8.2
C3H6O 2-Propen-1-ol 107.3 113.1 -5.8
C2H6O2 1,2-Ethanediol 104.5 113.7 -9.2
C6H5OH phenol 109.0 114.3 -5.3
C2H2O4 Oxalic Acid 104.4 115.8 -11.4
C2H2O4 Oxalic Acid 104.4 115.8 -11.4
C3H8O2 1,3-Propanediol 109.0 110.9 -1.9
C3H8O2 1,3-Propanediol 97.0 114.1 -17.1
CH2CHOH ethenol 108.3 114.5 -6.2
HOCO+ Hydrocarboxyl cation 119.4 131.1 -11.8

HF/CEP-121G for aHOC

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


Differences greater than 6 are in the 6 bin. Differences less than -18 are in the -18 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-18 -16 -14 -12 -10 -8 -6 -4 -2 0 2 4 6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H8O2 1,3-Propanediol -17.1
Most positive difference C3H8O2 1,3-Propanediol -1.9