return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
C3H5ClO Oxirane, (chloromethyl)- 78.0 110.3 -32.3

HSEh1PBE/cc-pVTZ for dClCCO

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


Differences greater than 25 are in the 25 bin. Differences less than -35 are in the -35 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-35 -30 -25 -20 -15 -10 -5 0 5 10 15 20 25
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H5ClO Oxirane, (chloromethyl)- -32.3
Most positive difference C3H5ClO Oxirane, (chloromethyl)- -32.3