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
C2H6 Ethane 110.9 111.2 -0.3
C2H4 Ethylene 121.2 121.8 -0.6
C2H2 Acetylene 180.0 180.0 0.0
C3H6 Cyclopropane 117.9 118.0 -0.1
CH2CHCHO Acrolein 114.7 114.5 0.2
CH2CHCHO Acrolein 115.5 114.5 1.0
CH2CHCHO Acrolein 122.4 122.8 -0.4
CH2CHCHO Acrolein 121.0 122.8 -1.8
CH2CHCHO Acrolein 122.2 122.3 -0.1
CH2CHCHO Acrolein 118.5 122.3 -3.8
CH2CHCHO Acrolein 119.8 121.1 -1.3
CH2CHCHO Acrolein 121.6 121.1 0.5
CH2CHCHO Acrolein 117.3 116.5 0.8
CH2CHCHO Acrolein 117.6 116.5 1.1
C2H5F fluoroethane 112.9 111.2 1.7
C2H5F fluoroethane 109.7 110.2 -0.5
C2H5F fluoroethane 110.4 110.4 -0.0
C3H5 Allyl radical 120.9 121.6 -0.7
C3H5 Allyl radical 117.7 117.7 0.0
HCCF Fluoroacetylene 180.0 180.0 0.0

CISD/6-31G(2df,p) for aHCC

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


Differences greater than 2 are in the 2 bin. Differences less than -4 are in the -4 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2CHCHO Acrolein -3.8
Most positive difference C2H5F fluoroethane 1.7