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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
H2CO Formaldehyde 116.1 116.5 -0.4
CH4 Methane 109.5 109.5 -0.0
CH3Br methyl bromide 111.2 110.8 0.3
C2H6 Ethane 108.0 107.7 0.3
C2H4 Ethylene 117.6 116.9 0.7
CH3Cl Methyl chloride 110.8 110.4 0.4
CH2Br2 dibromomethane 110.9 111.7 -0.8
CH2BrCl Methane, bromochloro- 109.5 111.7 -2.2
C3H8 Propane 106.1 106.4 -0.3
C3H8 Propane 107.3 107.9 -0.6
C3H8 Propane 108.1 107.6 0.5
CH3CCH propyne 108.3 108.3 -0.0
CH3CN Acetonitrile 109.5 109.1 0.4
CH3CHO Acetaldehyde 108.3 110.1 -1.8
CH3CH2SH ethanethiol 108.9 108.8 0.1
CH3CH2SH ethanethiol 108.9 108.2 0.7
CH3CH2SH ethanethiol 108.1 108.2 -0.1
CH3CH2SH ethanethiol 106.6 97.3 9.3
CH3CH2SH ethanethiol 106.6 108.2 -1.7
CH3CH2SH ethanethiol 109.3 108.2 1.1
CH2Cl2 Methylene chloride 112.1 111.5 0.6
CH3SCH3 Dimethyl sulfide 109.6 108.9 0.7
C3H6 Cyclopropane 114.5 114.7 -0.2
C2H4O Ethylene oxide 116.8 116.0 0.8
CH2CHCH2CH3 1-Butene 105.7 107.0 -1.3
CH3CH2CHO Propanal 108.7 108.6 0.1
CH3CH2CHO Propanal 107.0 107.4 -0.4
CH3CH2CHO Propanal 105.0 105.3 -0.3
C5H8 Bicyclo[1.1.1]pentane 111.7 111.9 -0.2
C2H4S Thiirane 115.8 115.4 0.4
CH2CO Ketene 122.6 121.9 0.7
CH3CCl2CH3 Propane, 2,2-dichloro- 107.2 109.1 -1.9
C2H4F2 1,2-difluoroethane 110.0 110.5 -0.5
C2H4F2 1,2-difluoroethane 109.1 109.7 -0.6
CH2CHCH2F Allyl Fluoride 120.0 117.9 2.0
CH2CHCH2F Allyl Fluoride 119.3 120.7 -1.4
H2CS Thioformaldehyde 116.5 116.2 0.3
CH2ClCCCl 1,3-dichloropropyne 99.0 109.2 -10.3
CH2NH Methanimine 116.9 116.9 0.0
CH2- methylene anion 103.0 102.5 0.5
C3H4 cyclopropene 114.6 114.1 0.4
CH2Cl chloromethyl radical 122.6 124.0 -1.4
CH2CS Thioketene 120.3 119.5 0.8
C5H6 Propellane 116.0 115.5 0.5

MP3/6-311+G(3df,2p) 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 35
histogram chart 30 histogram chart
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 9.3