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
CH3Cl Methyl chloride 110.8 110.6 0.2
H2CS Thioformaldehyde 116.5 115.6 0.9
CH3SH Methanethiol 110.3 108.8 1.5
CH2Cl chloromethyl radical 122.6 122.6 0.0

HF/cc-pV(D+d)Z for aHCH

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


Differences greater than 2.2 are in the 2.2 bin. Differences less than -0.2 are in the -0.2 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
-0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2 2.2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2Cl chloromethyl radical 0.0
Most positive difference CH3SH Methanethiol 1.5