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 116.1 116.1 0.1
CH4 Methane 109.5 109.5 -0.0
C2H4 Ethylene 117.6 116.5 1.1
C2H6 Ethane 108.0 107.5 0.5

B3LYPultrafine/aug-cc-pVQZ for aHCH

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


Differences greater than 1.1 are in the 1.1 bin. Differences less than -0.1 are in the -0.1 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
-0.1 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1 1.1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH4 Methane -0.0
Most positive difference C2H4 Ethylene 1.1