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
HCOOH Formic acid 106.3 104.9 1.4
CH3OH Methyl alcohol 108.9 106.2 2.7
CF3COOH trifluoroacetic acid 107.0 109.4 -2.4
C3H6O 2-Propen-1-ol 107.3 105.4 1.9
C2H2O4 Oxalic Acid 104.4 104.4 0.0

MP4/cc-pVDZ for aHOC

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


Differences greater than 3.5 are in the 3.5 bin. Differences less than -2.5 are in the -2.5 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
-2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CF3COOH trifluoroacetic acid -2.4
Most positive difference CH3OH Methyl alcohol 2.7