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 116.1 116.5 -0.3
CH4 Methane 109.5 109.5 -0.0
C2H6 Ethane 108.0 107.6 0.4
C2H4 Ethylene 117.6 117.2 0.4
C3H6 Cyclopropane 114.5 114.9 -0.4

MP2=FULL/6-311+G(3df,2pd) for aHCH

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


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

  Species Name Difference (degrees)
Most negative difference C3H6 Cyclopropane -0.4
Most positive difference C2H4 Ethylene 0.4