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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3Br methyl bromide 111.2 110.9 0.2
CH3Cl Methyl chloride 110.8 110.4 0.4
CH3I methyl iodide 111.4 111.2 0.2
CH2Br2 dibromomethane 110.9 112.0 -1.1
CH2BrCl Methane, bromochloro- 109.5 111.8 -2.3
C3H8 Propane 106.1 106.5 -0.4
C3H8 Propane 107.3 108.0 -0.7
C3H8 Propane 108.1 107.7 0.4
CH3CCH propyne 108.3 108.3 -0.1
C2H5I Ethyl iodide 109.9 109.3 0.5
C2H5I Ethyl iodide 109.3 108.4 0.9
C2H5I Ethyl iodide 107.9 108.2 -0.3
CH3CN Acetonitrile 109.5 109.1 0.4
CH3CHO Acetaldehyde 108.3 110.3 -2.0
CH3CH2SH ethanethiol 106.6 97.0 9.6
CH3CH2SH ethanethiol 108.9 108.9 0.0
CH3CH2SH ethanethiol 108.9 108.4 0.5
CH3CH2SH ethanethiol 106.6 108.4 -1.8
CH3CH2SH ethanethiol 108.1 108.2 -0.1
CH3CH2SH ethanethiol 109.3 108.2 1.1
CH2Cl2 Methylene chloride 112.1 111.6 0.5
CH2I2 Diiodomethane 111.6 111.6 -0.0
C2H4O Ethylene oxide 116.8 116.2 0.5
CH3CH2CHO Propanal 108.7 108.7 0.0
CH3CH2CHO Propanal 107.0 107.5 -0.5
CH3CH2CHO Propanal 105.0 105.4 -0.4
C5H8 Bicyclo[1.1.1]pentane 111.7 112.2 -0.5
CH2FI fluoroiodomethane 113.0 112.6 0.4
C2H4S Thiirane 115.8 115.6 0.2
CH2CO Ketene 122.6 121.7 0.9
C2H4F2 1,2-difluoroethane 110.0 110.5 -0.5
C2H4F2 1,2-difluoroethane 109.1 109.8 -0.7
CH2CHCH2F Allyl Fluoride 120.0 118.2 1.8
CH2CHCH2F Allyl Fluoride 119.3 120.6 -1.3
H2CS Thioformaldehyde 116.5 116.1 0.4
CH2ClCCCl 1,3-dichloropropyne 99.0 109.2 -10.3
CH2NH Methanimine 116.9 116.8 0.1
C3H4 cyclopropene 114.6 114.5 0.1
CH2Cl chloromethyl radical 122.6 124.0 -1.4
CH2CS Thioketene 120.3 119.6 0.7

MP4=FULL/Def2TZVPP for aHCH

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


Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 bin.

histogram chart 30
histogram chart 25 histogram chart
histogram chart 20 histogram chart
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
-12 -10 -8 -6 -4 -2 0 2 4 6 8 10 12
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2ClCCCl 1,3-dichloropropyne -10.3
Most positive difference CH3CH2SH ethanethiol 9.6