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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
H2CO Formaldehyde 116.1 114.7 1.4
CH3COCH3 Acetone 108.4 109.8 -1.4
CH3SOCH3 Dimethyl sulfoxide 106.6 110.5 -3.9
CH4 Methane 109.5 109.5 -0.0
CH3Br methyl bromide 111.2 111.2 -0.1
C2H6 Ethane 108.0 107.4 0.6
C2H4 Ethylene 117.6 116.6 1.0
CH3Cl Methyl chloride 110.8 110.6 0.2
CH3NH2 methyl amine 108.4 107.3 1.1
CH3SH Methanethiol 110.3 108.8 1.5
CH2Br2 dibromomethane 110.9 112.7 -1.8
C2H5Br Ethyl bromide 108.9 108.2 0.7
C2H5Br Ethyl bromide 109.9 109.4 0.5
CH2BrCl Methane, bromochloro- 109.5 112.5 -3.0
C3H8 Propane 106.1 105.9 0.2
C3H8 Propane 107.3 107.7 -0.4
C3H8 Propane 108.1 107.3 0.8
CH3CCH propyne 108.3 107.7 0.5
CH2CHF Ethene, fluoro- 120.1 119.4 0.7
CH3CN Acetonitrile 109.5 108.7 0.8
CH3CHO Acetaldehyde 108.3 110.2 -1.9
CH3CH2SH ethanethiol 106.6 107.1 -0.5
CH3CH2SH ethanethiol 108.9 111.6 -2.7
CH3CH2SH ethanethiol 108.9 107.1 1.8
CH3CH2SH ethanethiol 106.6 107.1 -0.5
CH3CH2SH ethanethiol 108.1 107.8 0.3
CH3CH2SH ethanethiol 109.3 107.8 1.6
CH3CH2SH ethanethiol 106.9 107.9 -1.0
CH2Cl2 Methylene chloride 112.1 112.1 -0.0
CH2F2 Methane, difluoro- 112.8 112.5 0.3
CH3SCH3 Dimethyl sulfide 109.6 108.9 0.7
C3H6 Cyclopropane 114.5 114.3 0.2
C2H4O Ethylene oxide 116.8 115.3 1.4
CH3CHF2 Ethane, 1,1-difluoro- 107.9 109.2 -1.3
CH2CHCH2CH3 1-Butene 105.7 106.6 -0.9
CH2CHCHO Acrolein 118.0 117.1 0.9
CH2CHCHO Acrolein 120.0 117.1 2.9
CH3OCH3 Dimethyl ether 109.2 108.8 0.4
CH3OCH3 Dimethyl ether 108.0 107.8 0.2
CH3CH2CHO Propanal 108.7 108.5 0.2
CH3CH2CHO Propanal 107.0 107.1 -0.1
CH3CH2CHO Propanal 105.0 104.2 0.8
C4H8O2 Ethyl acetate 108.1 107.3 0.8
CH2BrF Methane, bromofluoro- 112.0 113.1 -1.1
C2H4S Thiirane 115.8 114.8 1.0
CH2CCH2 allene 118.2 117.4 0.8
CH2CO Ketene 122.6 121.0 1.5
CH3F Methyl fluoride 110.2 109.3 0.9
CH3SeCH3 dimethylselenide 110.3 110.4 -0.1
CH3CCl2CH3 Propane, 2,2-dichloro- 107.2 109.1 -1.9
C2H4F2 1,2-difluoroethane 110.0 110.2 -0.2
C2H4F2 1,2-difluoroethane 109.1 109.1 -0.0
CH2CHCH2F Allyl Fluoride 120.0 118.0 2.0
CH2CHCH2F Allyl Fluoride 119.3 120.8 -1.5
H2CS Thioformaldehyde 116.5 115.4 1.1
CH2ClCCCl 1,3-dichloropropyne 99.0 109.1 -10.2
CH2NH Methanimine 116.9 115.5 1.4
CH3 Methyl radical 120.0 120.0 -0.0
CH2- methylene anion 103.0 95.6 7.4
C3H4 cyclopropene 114.6 113.4 1.2
H2CSe Selenoformaldehyde 117.9 116.2 1.8
CH2Cl chloromethyl radical 122.6 123.9 -1.3
CH2CS Thioketene 120.3 119.0 1.3
C5H6 Propellane 116.0 115.2 0.8
C5H8 Bicyclo[1.1.1]pentane 111.7 111.6 0.1

B97D3/cc-pVDZ 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 40
histogram chart 35 histogram chart
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
histogram chart 5 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart 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 -10.2
Most positive difference CH2- methylene anion 7.4