return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3CH2OH Ethanol 105.4 110.6 -5.2
HCOOH Formic acid 106.3 111.6 -5.3
CH3OH Methyl alcohol 108.9 110.3 -1.5
CF3COOH trifluoroacetic acid 107.0 109.6 -2.6
C3H6O 2-Propen-1-ol 107.3 110.3 -3.0
C2H2O4 Oxalic Acid 104.4 111.0 -6.6

PBE1PBE/6-31G for aHOC

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


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

  Species Name Difference (degrees)
Most negative difference C2H2O4 Oxalic Acid -6.6
Most positive difference CH3OH Methyl alcohol -1.5