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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
C2H5Br Ethyl bromide 112.2 112.2 -0.0
C2H5Br Ethyl bromide 110.0 109.5 0.5
CH3CCH propyne 110.6 110.6 0.0
CH2CHF Ethene, fluoro- 120.9 119.0 1.9
CH2CHF Ethene, fluoro- 119.0 121.2 -2.2
CH2CHF Ethene, fluoro- 129.2 125.4 3.8
CH3CN Acetonitrile 109.4 109.9 -0.4
CH3CHO Acetaldehyde 117.5 115.2 2.3
C2H4O Ethylene oxide 119.1 119.3 -0.2
CH3CHF2 Ethane, 1,1-difluoro- 111.0 108.8 2.2
C6H4Cl2 1,4-dichlorobenzene 120.0 120.5 -0.5
CH3CH2CH2CH3 Butane 111.0 109.1 1.9
CH2CHCH2CH3 1-Butene 117.1 116.1 1.0
CH2CHCH2CH3 1-Butene 110.3 110.6 -0.3
CH2CHCHO Acrolein 114.7 114.5 0.2
CH2CHCHO Acrolein 115.5 114.5 1.0
CH2CHCHO Acrolein 122.4 122.6 -0.2
CH2CHCHO Acrolein 121.0 122.6 -1.6
CH2CHCHO Acrolein 122.2 122.2 -0.0
CH2CHCHO Acrolein 118.5 122.2 -3.7
CH2CHCHO Acrolein 119.8 120.4 -0.6
CH2CHCHO Acrolein 121.6 120.4 1.2
CH2CHCHO Acrolein 117.3 117.1 0.2
CH2CHCHO Acrolein 117.6 117.1 0.5
CH2ClCH2Cl Ethane, 1,2-dichloro- 113.2 112.0 1.2
CH3CH2CHO Propanal 110.3 110.6 -0.3
CH3CH2CHO Propanal 111.9 107.1 4.8
CH3CH2CHO Propanal 115.1 115.1 -0.0
CH3CH2CHO Propanal 111.7 110.8 0.9
CH3CH2CHO Propanal 106.8 111.7 -4.9
C4H8 cyclobutane 119.9 118.5 1.5
C4H8 cyclobutane 130.7 110.6 20.1
C4H4Se selenophene 122.9 122.9 -0.0
C2H2N2O Furazan 130.2 130.0 0.2
C2H4S Thiirane 117.9 117.9 0.0
CH3CHFCH3 2-Fluoropropane 110.0 110.5 -0.4
CH3CHFCH3 2-Fluoropropane 109.5 109.8 -0.3
CH3CHFCH3 2-Fluoropropane 110.5 110.3 0.2
CH3CHFCH3 2-Fluoropropane 110.2 110.3 -0.1
CH(CN)3 tricyanomethane 106.6 107.8 -1.2
CH2CCH2 allene 120.9 120.9 0.0
CH2CO Ketene 118.7 119.1 -0.4
CH3OC2H5 Ethane, methoxy- 110.3 110.6 -0.3
CH3OC2H5 Ethane, methoxy- 110.5 110.4 0.1
CH3OC2H5 Ethane, methoxy- 110.1 110.2 -0.1
C2H4F2 1,2-difluoroethane 111.4 110.3 1.1
C2H4F2 1,2-difluoroethane 108.4 110.3 -1.9
C2H4F2 1,2-difluoroethane 111.3 109.5 1.8
C2H Ethynyl radical 180.0 180.0 0.0
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.2 -1.0
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.6 -3.4
C2H3 vinyl 137.3 137.5 -0.2
C2H3 vinyl 121.5 121.4 0.1
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 150.0 -0.1
C3H4 cyclopropene 145.6 145.5 0.1
C3H4 cyclopropene 119.2 119.4 -0.1
C5H6 Propellane 116.9 117.0 -0.1

QCISD(T)=FULL/cc-pVTZ for aHCC

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


Differences greater than 55 are in the 55 bin. Differences less than -5 are in the -5 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
-5 0 5 10 15 20 25 30 35 40 45 50 55
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2CHO Propanal -4.9
Most positive difference C4H8 cyclobutane 20.1