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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
H2CO Formaldehyde 116.1 116.4 -0.3
CH4 Methane 109.5 109.5 -0.0
CH3Br methyl bromide 111.2 110.9 0.2
C2H6 Ethane 108.0 107.7 0.3
C2H4 Ethylene 117.6 117.1 0.5
CH3Cl Methyl chloride 110.8 110.5 0.2
CH3NH2 methyl amine 108.4 108.1 0.3
CH3SH Methanethiol 110.3 108.9 1.4
CH2Br2 dibromomethane 110.9 111.9 -1.0
CH2BrCl Methane, bromochloro- 109.5 112.0 -2.5
CH3CCH propyne 108.3 108.3 -0.1
CH2CHF Ethene, fluoro- 120.1 119.8 0.3
CH3CN Acetonitrile 109.5 109.1 0.4
CH3CH2SH ethanethiol 108.9 108.8 0.1
CH3CH2SH ethanethiol 108.9 108.3 0.6
CH3CH2SH ethanethiol 108.1 108.2 -0.1
CH3CH2SH ethanethiol 106.6 97.1 9.5
CH3CH2SH ethanethiol 106.6 108.3 -1.7
CH3CH2SH ethanethiol 109.3 108.2 1.2
CH2Cl2 Methylene chloride 112.1 111.8 0.3
CH2F2 Methane, difluoro- 112.8 113.2 -0.4
CH3SCH3 Dimethyl sulfide 109.6 109.0 0.6
C2H4O Ethylene oxide 116.8 116.1 0.7
CH2CHCHO Acrolein 118.0 117.4 0.6
CH2CHCHO Acrolein 120.0 117.4 2.6
C2H4S Thiirane 115.8 115.6 0.2
CH2CCH2 allene 118.2 118.2 -0.0
CH2CO Ketene 122.6 121.9 0.7
CH3F Methyl fluoride 110.2 110.0 0.2
H2CS Thioformaldehyde 116.5 116.4 0.1
GeH3CH3 methyl germane 108.4 108.3 0.1
CH2NH Methanimine 116.9 116.9 0.0
CH3 Methyl radical 120.0 120.0 0.0
CH2 Methylene 135.5 133.7 1.8
CH2 Methylene 102.4 133.7 -31.3
C3H4 cyclopropene 114.6 114.3 0.3
H2CSe Selenoformaldehyde 117.9 116.8 1.1
CH2Cl chloromethyl radical 122.6 124.5 -1.9
CH2CS Thioketene 120.3 119.6 0.7
CH2PH Phosphaethene 117.2 116.2 1.0
C2H4F2 1,2-difluoroethane 110.0 109.6 0.4

CCSD(T)/cc-pVQZ 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 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 5 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 -31.3
Most positive difference CH3CH2SH ethanethiol 9.5