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 121.2 121.6 -0.4
C2H2 Acetylene 180.0 180.0 0.0
CH3CH2NH2 Ethylamine 113.2 111.1 2.1
C3H6 Cyclopropane 117.9 118.0 -0.1
C4H4N2 Pyrazine 120.0 120.8 -0.9
C3H5 Allyl radical 120.9 121.5 -0.6
C3H5 Allyl radical 117.7 117.8 -0.1

CID/6-31+G** for aHCC

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


Differences greater than 5 are in the 5 bin. Differences less than -1 are in the -1 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5 5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C4H4N2 Pyrazine -0.9
Most positive difference CH3CH2NH2 Ethylamine 2.1