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
CH3CHClCH3 Propane, 2-chloro- 109.4 109.1 0.3
CH2ClCHCl2 1,1,2-trichloroethane 106.4 107.7 -1.3
CH2ClCHCl2 1,1,2-trichloroethane 107.9 110.5 -2.6
CF2CCl2 difluorodichloroethylene 120.5 120.9 -0.4
ClCOClCO Oxalyl chloride 111.7 108.4 3.3
CH2ClCHO chloroacetaldehyde 110.4 109.8 0.6
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 116.2 1.0
CH2ClCH2CH3 Propane, 1-chloro- 111.3 111.8 -0.5
CH2ClCH2CH3 Propane, 1-chloro- 112.2 111.8 0.4
C6H4Cl2 1,3-dichlorobenzene 118.9 118.7 0.2
CH3CCl2CH3 Propane, 2,2-dichloro- 108.9 108.5 0.4
CH2ClCCCl 1,3-dichloropropyne 112.1 111.9 0.2
CH2ClCCCl 1,3-dichloropropyne 176.6 179.9 -3.3
C4H6O Furan, 2,5-dihydro- 109.3 109.6 -0.3
C2H2ClF 1-chloro-1-fluoroethylene 126.3 121.1 5.2
C3H5Cl 1-chloro-1-propene(Z) 125.2 123.3 1.9
C3H5Cl 1-chloro-1-propene(E) 121.9 122.6 -0.7

PBEPBE/STO-3G for aCCCl

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


Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2ClCCCl 1,3-dichloropropyne -3.3
Most positive difference C2H2ClF 1-chloro-1-fluoroethylene 5.2