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 121.2 121.5 -0.3
C2H2 Acetylene 180.0 180.0 0.0
C2H4O Ethylene oxide 119.1 119.4 -0.3
CH2CCH2 allene 120.9 121.0 -0.1
C2H3 vinyl 137.3 135.9 1.4
C2H3 vinyl 121.5 121.3 0.2

CCSD(T)/cc-pCVDZ for aHCC

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


Differences greater than 2 are in the 2 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 histogram chart
-0.4 -0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H4O Ethylene oxide -0.3
Most positive difference C2H3 vinyl 1.4