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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
CH2Br2 dibromomethane 110.9 112.3 -1.4
CH2BrCl Methane, bromochloro- 109.5 112.2 -2.7
CH2CHF Ethene, fluoro- 120.1 118.6 1.5
CH3CHO Acetaldehyde 108.3 110.0 -1.7
CH2Cl2 Methylene chloride 112.1 111.9 0.2
CH2F2 Methane, difluoro- 112.8 111.1 1.7
CH2I2 Diiodomethane 111.6 112.1 -0.5
CH3SCH3 Dimethyl sulfide 109.6 108.9 0.7
C2H4O Ethylene oxide 116.8 116.0 0.7
CH3CHF2 Ethane, 1,1-difluoro- 107.9 109.2 -1.3
CH2CHCH2CH3 1-Butene 105.7 107.6 -1.9
CH2CHCHO Acrolein 118.0 116.5 1.5
CH2CHCHO Acrolein 120.0 116.5 3.5
C4H8O2 Ethyl acetate 108.1 108.2 -0.1
CH2BrF Methane, bromofluoro- 112.0 111.9 0.1
CH2FI fluoroiodomethane 113.0 112.2 0.8
C2H4S Thiirane 115.8 115.4 0.4
CH2CO Ketene 122.6 119.2 3.3
CH3F Methyl fluoride 110.2 108.9 1.3
CH2ClI chloroiodomethane 111.0 112.1 -1.1
C2H4F2 1,2-difluoroethane 110.0 109.1 0.9
CH2CHCH2F Allyl Fluoride 120.0 117.9 2.1
CH2CHCH2F Allyl Fluoride 119.3 122.6 -3.3
H2CS Thioformaldehyde 116.5 115.3 1.2
CH2NH Methanimine 116.9 115.0 1.9
CH2- methylene anion 103.0 96.5 6.5
CH2 Methylene 135.5 132.2 3.3
CH2 Methylene 102.4 132.2 -29.8
H2CSe Selenoformaldehyde 117.9 116.4 1.5
CH2CS Thioketene 120.3 117.8 2.5
CH2Cl chloromethyl radical 122.6 124.2 -1.6
C3H4 cyclopropene 114.6 115.3 -0.7
CH3 Methyl radical 120.0 120.0 0.0
CH2ClCCCl 1,3-dichloropropyne 99.0 109.8 -10.9
CH3NO nitrosomethane 109.3 108.9 0.4
CH3CCl2CH3 Propane, 2,2-dichloro- 107.2 109.3 -2.1
CH3SeCH3 dimethylselenide 110.3 110.5 -0.2
CH2CCH2 allene 118.2 116.8 1.4
C5H8 Bicyclo[1.1.1]pentane 111.7 112.9 -1.2
CH3CH2CHO Propanal 105.0 106.4 -1.4
CH3CH2CHO Propanal 107.0 107.6 -0.6
CH3CH2CHO Propanal 108.7 108.9 -0.2
CH3OCH3 Dimethyl ether 108.0 108.2 -0.2
CH3OCH3 Dimethyl ether 109.2 109.3 -0.1
C3H6 Cyclopropane 114.5 115.0 -0.5
CH3CH2SH ethanethiol 106.9 108.4 -1.5
CH3CH2SH ethanethiol 109.3 108.3 1.0
CH3CH2SH ethanethiol 108.1 108.3 -0.2
CH3CH2SH ethanethiol 106.6 107.8 -1.2
CH3CH2SH ethanethiol 108.9 107.8 1.1
CH3CH2SH ethanethiol 108.9 111.1 -2.2
CH3CH2SH ethanethiol 106.6 107.8 -1.2
CH3CN Acetonitrile 109.5 108.6 0.9
CH3CCH propyne 108.3 108.2 0.1
C3H8 Propane 108.1 108.1 -0.0
C3H8 Propane 107.3 108.3 -1.0
C3H8 Propane 106.1 107.2 -1.1
C2H5Br Ethyl bromide 109.9 110.0 -0.1
C2H5Br Ethyl bromide 108.9 108.8 0.1
CH3NH2 methyl amine 108.4 107.9 0.5
CH3Cl Methyl chloride 110.8 110.7 0.0
C2H4 Ethylene 117.6 116.2 1.4
C2H6 Ethane 108.0 108.1 -0.1
CH3Br methyl bromide 111.2 111.0 0.2
CH4 Methane 109.5 109.5 -0.0
CH3SOCH3 Dimethyl sulfoxide 106.6 109.7 -3.1
CH3COCH3 Acetone 108.4 109.8 -1.4
C5H6 Propellane 116.0 115.9 0.1

B2PLYP=FULLultrafine/3-21G* for aHCH

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


Differences greater than 30 are in the 30 bin. Differences less than -30 are in the -30 bin.

histogram chart 60
histogram chart 50 histogram chart
histogram chart 40 histogram chart
histogram chart 30 histogram chart
histogram chart 20 histogram chart
histogram chart 10 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-30 -25 -20 -15 -10 -5 0 5 10 15 20 25 30
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2 Methylene -29.8
Most positive difference CH2- methylene anion 6.5