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
CH3Br methyl bromide 111.2 110.8 0.3
CH3I methyl iodide 111.4 111.0 0.4
CH2BrCl Methane, bromochloro- 109.5 111.7 -2.2
C2H5I Ethyl iodide 109.9 109.3 0.6
C2H5I Ethyl iodide 109.3 108.4 0.9
C2H5I Ethyl iodide 107.9 108.2 -0.2
CH2I2 Diiodomethane 111.6 111.3 0.3
CH2FI fluoroiodomethane 113.0 112.2 0.8
CH2ClI chloroiodomethane 111.0 111.4 -0.4
H2CSe Selenoformaldehyde 117.9 116.8 1.2

MP3=FULL/cc-pVTZ-PP for aHCH

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


Differences greater than 3.5 are in the 3.5 bin. Differences less than -2.5 are in the -2.5 bin.

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

  Species Name Difference (degrees)
Most negative difference CH2BrCl Methane, bromochloro- -2.2
Most positive difference H2CSe Selenoformaldehyde 1.2