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
H2CO Formaldehyde 116.1 116.3 -0.1
CH4 Methane 109.5 109.5 -0.0
C2H4 Ethylene 117.6 116.9 0.7
CH2CHCHO Acrolein 118.0 117.2 0.8
CH2CHCHO Acrolein 120.0 117.2 2.8

B2PLYP/aug-cc-pVQZ for aHCH

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


Differences greater than 5.5 are in the 5.5 bin. Differences less than -0.5 are in the -0.5 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
-0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5 5 5.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference H2CO Formaldehyde -0.1
Most positive difference CH2CHCHO Acrolein 2.8