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
CH3CCl3 Ethane, 1,1,1-trichloro- 108.5 109.9 -1.3
CH3CH2Cl Ethyl chloride 111.0 111.5 -0.5
C2H3Cl Ethene, chloro- 122.3 123.4 -1.1
CH3CHClCH3 Propane, 2-chloro- 109.4 109.3 0.1
CH3CHCl2 Ethane, 1,1-dichloro- 111.0 110.8 0.2
CH2CCl2 Ethene, 1,1-dichloro- 122.8 122.8 -0.0
CH3COCl Acetyl Chloride 111.6 111.8 -0.2
CH3CHClCH2CH3 Butane, 2-chloro- 112.4 108.8 3.6
CH2ClCHClCH3 Propane, 1,2-dichloro- 111.2 110.8 0.4
CH2ClCHClCH3 Propane, 1,2-dichloro- 108.0 106.0 2.0
CH2ClCHClCH3 Propane, 1,2-dichloro- 109.7 109.9 -0.2
CH2ClCHCl2 1,1,2-trichloroethane 106.4 107.8 -1.4
CH2ClCHCl2 1,1,2-trichloroethane 107.9 111.5 -3.6
CHClCCl2 Trichloroethylene 120.1 119.9 0.2
CHClCCl2 Trichloroethylene 124.4 124.3 0.1
CHClCCl2 Trichloroethylene 122.5 124.2 -1.7
CF2CCl2 difluorodichloroethylene 120.5 120.9 -0.4
ClCOClCO Oxalyl chloride 111.7 111.8 -0.1
C3H5Cl3 Propane, 1,2,3-trichloro- 110.7 117.6 -6.9
C3H5Cl3 Propane, 1,2,3-trichloro- 110.4 106.1 4.3
C3H5ClO Oxirane, (chloromethyl)- 108.9 110.6 -1.7
CH2ClCH2Cl Ethane, 1,2-dichloro- 109.0 109.3 -0.3
C6H5Cl chlorobenzene 119.8 119.4 0.4
CH2ClCH2CH2CH3 Butane, 1-chloro- 110.8 111.9 -1.1
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 117.2 0.0
C2Cl4 Tetrachloroethylene 122.2 122.3 -0.1
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 124.2 125.3 -1.0
CHClCHCl Ethene, 1,2-dichloro-, (E)- 123.8 121.7 2.1
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 108.0 107.3 0.7
CH2ClCH2CH3 Propane, 1-chloro- 111.3 111.9 -0.6
CH2ClCH2CH3 Propane, 1-chloro- 112.2 111.9 0.3
C6H4Cl2 1,3-dichlorobenzene 118.9 118.9 -0.0
CH2CHCHClCH3 1-Butene, 3-chloro- 109.9 109.0 0.9
CH3CCl2CH3 Propane, 2,2-dichloro- 108.9 108.7 0.2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 111.5 112.3 -0.8
CH2ClCCCl 1,3-dichloropropyne 112.1 112.7 -0.6
CH2ClCCCl 1,3-dichloropropyne 176.6 179.8 -3.2
C4H6O Furan, 2,5-dihydro- 109.3 109.5 -0.2
C2H2ClF 1-chloro-1-fluoroethylene 126.3 125.1 1.2
C2Cl2 dichloroacetylene 180.0 180.0 0.0
C3H5Cl 1-chloro-1-propene(Z) 125.2 124.4 0.8
C3H5Cl 1-chloro-1-propene(E) 121.9 123.3 -1.4

PBE1PBE/6-31G* for aCCCl

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


Differences greater than 5 are in the 5 bin. Differences less than -7 are in the -7 bin.

histogram chart 20
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-7 -6 -5 -4 -3 -2 -1 0 1 2 3 4 5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H5Cl3 Propane, 1,2,3-trichloro- -6.9
Most positive difference C3H5Cl3 Propane, 1,2,3-trichloro- 4.3