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
C3H5 Allyl radical 120.9 121.7 -0.8
C3H5 Allyl radical 117.7 117.8 -0.1
C2H Ethynyl radical 180.0 180.0 0.0
C2H3 vinyl 121.5 122.0 -0.5
C2H3 vinyl 137.3 136.0 1.3
C4H8 cyclobutane 130.7 111.2 19.6
C4H8 cyclobutane 119.9 118.2 1.7
CH3CH2CH2CH3 Butane 111.0 109.1 1.9
C3H6 Cyclopropane 117.9 118.1 -0.2
C2H2 Acetylene 180.0 180.0 0.0
C2H4 Ethylene 121.2 121.8 -0.6

QCISD(TQ)/6-31G* for aHCC

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


Differences greater than 22 are in the 22 bin. Differences less than -2 are in the -2 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-2 0 2 4 6 8 10 12 14 16 18 20 22
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H5 Allyl radical -0.8
Most positive difference C4H8 cyclobutane 19.6