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 108.2 109.1 -1.0
CH2FCl fluorochloromethane 109.4 107.1 2.3
CHFClBr fluorochlorobromomethane 108.5 108.6 -0.1
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 106.5 106.6 -0.1
HCCl Chloromethylene 101.4 100.8 0.6

LSDA/6-31G** for aHCCl

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 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 CH3Cl Methyl chloride -1.0
Most positive difference CH2FCl fluorochloromethane 2.3