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 123.9 124.6 -0.7
C2H4O Ethylene oxide 59.2 59.1 0.1
CF3COOH trifluoroacetic acid 126.8 124.1 2.7
CF3COOH trifluoroacetic acid 111.1 109.4 1.7
ClCOClCO Oxalyl chloride 124.2 124.9 -0.7
CH3CH2CHO Propanal 124.4 124.3 0.1
C4H8O2 Ethyl acetate 124.1 126.1 -2.0
C4H8O2 Ethyl acetate 111.9 110.1 1.8
C4H8O2 Ethyl acetate 108.2 106.9 1.3
C2H2O4 Oxalic Acid 123.1 121.4 1.7
C3H3NO Oxazole 108.1 108.1 -0.0
C3O2 Carbon suboxide 179.2 180.0 -0.8
CH3OC2H5 Ethane, methoxy- 108.2 108.0 0.1
C3H2O3 vinylene carbonate 108.7 108.8 -0.2

MP4=FULL/cc-pVDZ for aCCO

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


Differences greater than 4 are in the 4 bin. Differences less than -2 are in the -2 bin.

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

  Species Name Difference (degrees)
Most negative difference C4H8O2 Ethyl acetate -2.0
Most positive difference CF3COOH trifluoroacetic acid 2.7