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 116.1 116.2 -0.0
CH4 Methane 109.5 109.5 -0.0
C2H6 Ethane 108.0 107.6 0.4
C2H4 Ethylene 117.6 116.6 1.0
C2H5I Ethyl iodide 109.9 109.1 0.8
C2H5I Ethyl iodide 109.3 108.2 1.1
C2H5I Ethyl iodide 107.9 108.2 -0.3
CH2I2 Diiodomethane 111.6 110.9 0.7
C3H6 Cyclopropane 114.5 114.4 0.1
CH2FI fluoroiodomethane 113.0 112.3 0.7

CCSD=FULL/6-311G* for aHCH

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
histogram chart 0 histogram chart 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 C2H5I Ethyl iodide -0.3
Most positive difference C2H5I Ethyl iodide 1.1