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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 116.1 116.8 -0.7
C2H4 Ethylene 117.6 117.4 0.2
C2H6 Ethane 108.0 107.9 0.1
CH4 Methane 109.5 109.5 -0.0
C3H6 Cyclopropane 114.5 115.2 -0.7

CCSD=FULL/CEP-31G* for aHCH

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


Differences greater than 0.4 are in the 0.4 bin. Differences less than -0.8 are in the -0.8 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
-0.8 -0.7 -0.6 -0.5 -0.4 -0.3 -0.2 -9.99999999999999E-02 1.11022302462516E-16 0.1 0.2 0.3 0.4
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference H2CO Formaldehyde -0.7
Most positive difference C2H4 Ethylene 0.2