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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
C2H6 Ethane 110.9 111.3 -0.3
C2H4 Ethylene 121.2 121.5 -0.3
C2H2 Acetylene 180.0 180.0 0.0
C3H8 Propane 111.8 111.7 0.1
C3H8 Propane 110.6 110.8 -0.2
C3H8 Propane 109.5 109.6 -0.0
CH3CCH propyne 110.6 110.7 -0.1
CH3CN Acetonitrile 109.4 110.0 -0.5
CH3CHO Acetaldehyde 117.5 115.4 2.1
CH3CH2SH ethanethiol 110.2 110.6 -0.4
CH3CH2SH ethanethiol 109.7 110.9 -1.2
CH3CH2SH ethanethiol 110.6 110.2 0.4
C3H6 Cyclopropane 117.9 117.9 0.0
C2H4O Ethylene oxide 119.1 119.5 -0.4
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 130.8 131.3 -0.5
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 115.1 115.3 -0.2
CH3CH2CHO Propanal 111.7 110.7 1.0
CH3CH2CHO Propanal 106.8 111.8 -5.0
C4H4Se selenophene 122.9 123.0 -0.1
C2H2N2O Furazan 130.2 130.5 -0.3
C2H4S Thiirane 117.9 118.0 -0.1
CH3CHFCH3 2-Fluoropropane 110.0 110.5 -0.5
CH3CHFCH3 2-Fluoropropane 109.5 110.1 -0.7
CH3CHFCH3 2-Fluoropropane 110.5 110.2 0.3
CH3CHFCH3 2-Fluoropropane 110.2 110.5 -0.3
CH(CN)3 tricyanomethane 106.6 108.1 -1.5
CH2CO Ketene 118.7 119.3 -0.5
C2H4F2 1,2-difluoroethane 111.4 110.2 1.2
C2H4F2 1,2-difluoroethane 108.4 110.7 -2.3
C2H4F2 1,2-difluoroethane 111.3 109.7 1.6
CH2ClCCCl 1,3-dichloropropyne 108.8 111.1 -2.3
C3H5 Allyl radical 120.9 121.5 -0.6
C3H5 Allyl radical 117.7 117.7 -0.0
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.2 -1.0
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.3 -3.1
C2H3 vinyl 137.3 138.2 -0.9
C2H3 vinyl 121.5 121.2 0.3
C3H4 cyclopropene 149.9 150.0 -0.1
C3H4 cyclopropene 145.6 145.5 0.0
C3H4 cyclopropene 119.2 119.4 -0.2
C5H6 Propellane 116.9 117.0 -0.1

MP4=FULL/6-311+G(3df,2p) for aHCC

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


Differences greater than 6 are in the 6 bin. Differences less than -6 are in the -6 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
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2CHO Propanal -5.0
Most positive difference CH3CH2CHO Propanal 4.9