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
CH3CHO Acetaldehyde 123.9 124.4 -0.5
C2H4O Ethylene oxide 59.2 59.1 0.1
HOCH2COOH Hydroxyacetic acid 112.6 112.2 0.4
HOCH2COOH Hydroxyacetic acid 124.2 123.8 0.4
HOCH2COOH Hydroxyacetic acid 111.3 111.3 0.0
CH2CHCHO Acrolein 123.9 124.0 -0.1
CH2CHCHO Acrolein 124.3 124.0 0.3
C3H6O 2-Propen-1-ol 111.8 107.9 3.9
C2H2O2 Ethanedial 121.2 121.3 -0.1
CH3CH2CHO Propanal 124.4 124.5 -0.1
C4H8O2 Ethyl acetate 124.1 125.5 -1.4
C4H8O2 Ethyl acetate 111.9 111.1 0.8
C4H8O2 Ethyl acetate 108.2 107.2 1.0
C3H3NO Oxazole 108.1 108.0 0.1
C3O2 Carbon suboxide 179.2 180.0 -0.8
CH3OC2H5 Ethane, methoxy- 108.2 108.6 -0.5
C3H2O3 vinylene carbonate 108.7 108.5 0.1
CH3CH2O Ethoxy radical 114.4 114.3 0.1

CCD/aug-cc-pVDZ for aCCO

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


Differences greater than 4.5 are in the 4.5 bin. Differences less than -1.5 are in the -1.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
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 histogram chart
-1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C4H8O2 Ethyl acetate -1.4
Most positive difference C3H6O 2-Propen-1-ol 3.9