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
CH3CHClCH3 Propane, 2-chloro- 109.4 109.1 0.3
CF2CCl2 difluorodichloroethylene 120.5 121.1 -0.6
ClCOClCO Oxalyl chloride 111.7 111.7 0.0
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 117.3 -0.1
C6H4Cl2 1,3-dichlorobenzene 118.9 118.9 -0.0
CH3CCl2CH3 Propane, 2,2-dichloro- 108.9 108.7 0.2
CH2ClCCCl 1,3-dichloropropyne 112.1 112.3 -0.1
CH2ClCCCl 1,3-dichloropropyne 176.6 178.7 -2.1
C2H2ClF 1-chloro-1-fluoroethylene 126.3 125.1 1.2

B2PLYP=FULL/6-311G* for aCCCl

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
histogram chart 2 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 CH2ClCCCl 1,3-dichloropropyne -2.1
Most positive difference C2H2ClF 1-chloro-1-fluoroethylene 1.2