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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH4 Methane 109.5 109.5 -0.0
CH3Br methyl bromide 111.2 111.2 -0.0
CH3NH2 methyl amine 108.4 108.2 0.2
CH3SH Methanethiol 110.3 108.9 1.4
CH2Br2 dibromomethane 110.9 112.5 -1.6
C2H5Br Ethyl bromide 108.9 108.6 0.3
C2H5Br Ethyl bromide 109.9 109.8 0.1
CH2BrCl Methane, bromochloro- 109.5 112.5 -3.0
CH3CCH propyne 108.3 108.5 -0.2
CH2CHF Ethene, fluoro- 120.1 119.6 0.5
CH3CN Acetonitrile 109.5 109.2 0.3
CH3CHO Acetaldehyde 108.3 110.3 -2.0
CH3CH2SH ethanethiol 106.6 107.7 -1.1
CH3CH2SH ethanethiol 108.9 111.6 -2.7
CH3CH2SH ethanethiol 108.9 107.7 1.2
CH3CH2SH ethanethiol 106.6 107.7 -1.1
CH3CH2SH ethanethiol 108.1 108.1 -0.0
CH3CH2SH ethanethiol 109.3 108.1 1.2
CH3CH2SH ethanethiol 106.9 108.1 -1.2
CH2Cl2 Methylene chloride 112.1 112.5 -0.4
CH2F2 Methane, difluoro- 112.8 114.2 -1.4
CH3SCH3 Dimethyl sulfide 109.6 109.0 0.6
C2H4O Ethylene oxide 116.8 116.3 0.5
CH3CHF2 Ethane, 1,1-difluoro- 107.9 109.7 -1.8
CH2CHCH2CH3 1-Butene 105.7 107.1 -1.4
CH2CHCHO Acrolein 118.0 117.4 0.6
CH2CHCHO Acrolein 120.0 117.4 2.6
CH3CH2CHO Propanal 108.7 108.6 0.1
CH3CH2CHO Propanal 107.0 107.6 -0.6
CH3CH2CHO Propanal 105.0 105.5 -0.5
C5H8 Bicyclo[1.1.1]pentane 111.7 111.8 -0.1
CH2BrF Methane, bromofluoro- 112.0 113.5 -1.5
C2H4S Thiirane 115.8 115.8 0.0
CH2CCH2 allene 118.2 118.2 0.0
CH2CO Ketene 122.6 121.9 0.7
CH3OC2H5 Ethane, methoxy- 108.6 108.7 -0.1
CH3OC2H5 Ethane, methoxy- 107.4 107.7 -0.3
CH3OC2H5 Ethane, methoxy- 108.6 108.7 -0.1
CH3F Methyl fluoride 110.2 110.6 -0.4
CH3SeCH3 dimethylselenide 110.3 110.5 -0.2
C2H4F2 1,2-difluoroethane 110.0 111.0 -1.0
C2H4F2 1,2-difluoroethane 109.1 110.2 -1.1
CH2CHCH2F Allyl Fluoride 120.0 121.2 -1.2
CH2CHCH2F Allyl Fluoride 119.3 117.3 2.0
CH2CHCH2F Allyl Fluoride 108.1 111.5 -3.4
H2CS Thioformaldehyde 116.5 116.5 0.0
CH3NO nitrosomethane 109.3 108.0 1.2
CH2ClCCCl 1,3-dichloropropyne 99.0 110.1 -11.2
CH2NH Methanimine 116.9 117.0 -0.1
CH3 Methyl radical 120.0 120.0 0.0
CH2 Methylene 135.5 133.2 2.3
CH2 Methylene 102.4 133.2 -30.8
H2CSe Selenoformaldehyde 117.9 116.9 1.0
CH2Cl chloromethyl radical 122.6 124.4 -1.8
CH2CS Thioketene 120.3 119.6 0.7
C5H6 Propellane 116.0 115.4 0.6

QCISD(T)=FULL/aug-cc-pVDZ for aHCH

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


Differences greater than 25 are in the 25 bin. Differences less than -35 are in the -35 bin.

histogram chart 50
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
-35 -30 -25 -20 -15 -10 -5 0 5 10 15 20 25
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2 Methylene -30.8
Most positive difference CH2CHCHO Acrolein 2.6