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 107.8 105.5 2.3
CH3COCH3 Acetone 122.0 122.7 -0.7
CH3CHO Acetaldehyde 123.9 125.1 -1.2
C2H4O Ethylene oxide 59.2 60.4 -1.2
CF3COOH trifluoroacetic acid 126.8 125.8 1.0
CF3COOH trifluoroacetic acid 111.1 108.0 3.1
ClCOClCO Oxalyl chloride 124.2 128.0 -3.8
CH2CHCHO Acrolein 123.9 124.8 -0.9
CH2CHCHO Acrolein 124.3 124.8 -0.5
C3H6O 2-Propen-1-ol 111.8 106.2 5.6
C2H2O2 Ethanedial 121.2 122.1 -0.9
CH3CH2CHO Propanal 124.4 124.1 0.3
C4H8O2 Ethyl acetate 124.1 127.8 -3.7
C4H8O2 Ethyl acetate 111.9 109.4 2.5
C4H8O2 Ethyl acetate 108.2 105.3 2.9
C2H2O4 Oxalic Acid 123.1 121.5 1.6
C3H3NO Oxazole 108.1 107.3 0.8
C3O2 Carbon suboxide 179.2 180.0 -0.8
CH3OC2H5 Ethane, methoxy- 108.2 106.0 2.1
C3H2O3 vinylene carbonate 108.7 109.5 -0.8
C3H4O Cyclopropanone 147.7 147.8 -0.1

B2PLYP=FULL/3-21G for aCCO

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


Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 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
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference ClCOClCO Oxalyl chloride -3.8
Most positive difference C3H6O 2-Propen-1-ol 5.6