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
C2H6 Ethane 108.0 107.6 0.4
C2H4 Ethylene 117.6 116.6 1.0
C3H6 Cyclopropane 114.5 114.3 0.2

PBEPBEultrafine/CEP-121G for aHCH

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


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

  Species Name Difference (degrees)
Most negative difference H2CO Formaldehyde -0.1
Most positive difference C2H4 Ethylene 1.0