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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
CH3CSNH2 Ethanethioamide 113.8 110.1 3.7
C3H8 Propane 111.8 111.6 0.2
C3H8 Propane 110.6 110.8 -0.2
C3H8 Propane 109.5 109.5 0.0
CH3CCH propyne 110.6 110.6 0.1
C2H5I Ethyl iodide 112.6 112.2 0.3
C2H5I Ethyl iodide 108.6 109.6 -1.0
C2H5I Ethyl iodide 110.8 111.1 -0.3
CH3CN Acetonitrile 109.4 109.8 -0.4
CH3CHO Acetaldehyde 117.5 115.5 2.0
CH3CH2SH ethanethiol 110.2 110.5 -0.3
CH3CH2SH ethanethiol 109.7 110.8 -1.1
CH3CH2SH ethanethiol 110.6 110.2 0.4
C2H4O Ethylene oxide 119.1 119.2 -0.2
CH3CH2CH2CH3 Butane 111.0 109.1 1.9
CH2CHCH2CH3 1-Butene 117.1 116.2 0.9
CH2CHCH2CH3 1-Butene 110.3 110.6 -0.3
C4H5N Pyrrole 127.1 127.0 0.1
C4H5N Pyrrole 130.8 130.9 -0.1
C4H5N Pyrrole 128.2 125.7 2.5
CH3CH2CHO Propanal 110.3 110.7 -0.4
CH3CH2CHO Propanal 111.9 107.0 4.9
CH3CH2CHO Propanal 115.1 115.2 -0.1
CH3CH2CHO Propanal 111.7 110.6 1.1
CH3CH2CHO Propanal 106.8 111.7 -4.9
C4H4Se selenophene 122.9 122.8 0.1
C2H2N2O Furazan 130.2 130.5 -0.3
C2H4S Thiirane 117.9 117.8 0.1
CH3CHFCH3 2-Fluoropropane 110.0 110.4 -0.4
CH3CHFCH3 2-Fluoropropane 109.5 110.1 -0.6
CH3CHFCH3 2-Fluoropropane 110.5 110.2 0.3
CH3CHFCH3 2-Fluoropropane 110.2 110.1 0.1
CH(CN)3 tricyanomethane 106.6 107.7 -1.1
CH2CO Ketene 118.7 119.1 -0.4
CH3CCl2CH3 Propane, 2,2-dichloro- 111.7 110.5 1.1
CH2ClCCCl 1,3-dichloropropyne 108.8 110.8 -2.0
C2H3 vinyl 137.3 137.8 -0.5
C2H3 vinyl 121.5 121.1 0.4
C3H4 cyclopropene 149.9 149.9 -0.1
C3H4 cyclopropene 145.6 145.4 0.2
C3H4 cyclopropene 119.2 119.4 -0.1
CH3CHS Thioacetaldehyde 119.4 115.0 4.4
CH3CHS Thioacetaldehyde 111.2 111.3 -0.1
CH3CHS Thioacetaldehyde 110.1 109.7 0.4

MP3=FULL/Def2TZVPP for aHCC

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


Differences greater than 7 are in the 7 bin. Differences less than -5 are in the -5 bin.

histogram chart 30
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 histogram chart histogram chart histogram chart
-5 -4 -3 -2 -1 0 1 2 3 4 5 6 7
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2CHO Propanal -4.9
Most positive difference CH3CH2CHO Propanal 4.9