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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
C3H8 Propane 112.4 112.5 -0.1
C3H6 Cyclopropane 60.0 60.0 0.0
CH3CHClCH3 Propane, 2-chloro- 112.7 113.0 -0.3
C6H4Cl2 1,4-dichlorobenzene 121.6 120.8 0.8
CH3CH2CH2CH3 Butane 113.8 112.9 0.9
CH2CHCH2CH3 1-Butene 125.4 124.9 0.5
CH2CHCH2CH3 1-Butene 112.1 112.2 -0.1
CHCCH2CH3 1-Butyne 111.9 112.5 -0.6
C4H5N Pyrrole 104.7 107.5 -2.8
CH2CHCH3 Propene 124.8 124.6 0.2
C3F6 hexafluoropropene 127.8 127.3 0.5
C5H8O Cyclopentanone 110.5 108.4 2.1
C5H8O Cyclopentanone 104.5 104.5 0.0
C5H8O Cyclopentanone 103.0 103.7 -0.7
CH3CH2CHO Propanal 113.8 113.1 0.7
C4H6 Bicyclo[1.1.0]butane 60.0 59.9 0.1
C4H6 Bicyclo[1.1.0]butane 60.0 60.1 -0.1
C4H6 Bicyclo[1.1.0]butane 98.3 98.6 -0.3
C12H8 biphenylene 115.0 115.6 -0.6
C12H8 biphenylene 122.5 122.0 0.5
C12H8 biphenylene 122.5 122.4 0.1
C10H8 Azulene 109.7 109.9 -0.2
C10H8 Azulene 108.4 108.5 -0.1
C10H8 Azulene 106.8 106.5 0.2
C10H8 Azulene 128.4 127.5 0.9
C10H8 Azulene 128.1 128.8 -0.7
C10H8 Azulene 128.7 128.8 -0.2
C10H8 Azulene 129.8 129.7 0.1
C4H4Se selenophene 114.6 114.8 -0.2
CH3CHFCH3 2-Fluoropropane 113.5 114.0 -0.5
C3O2 Carbon suboxide 178.3 180.0 -1.7
C6H6 Benzvalene 105.7 105.3 0.4
C5H8 Ethenylcyclopropane 120.1 119.6 0.5
C5H8 Ethenylcyclopropane 126.2 124.6 1.6
CH2CHCH2F Allyl Fluoride 124.6 123.7 0.9
CH2CHCH2F Allyl Fluoride 121.6 111.0 10.7
CH2ClCCCl 1,3-dichloropropyne 182.7 175.9 6.8
C3H5 Allyl radical 124.6 124.5 0.1
C3H4 cyclopropene 50.8 51.1 -0.3
C3H4 cyclopropene 64.6 64.4 0.2
C3 carbon trimer 180.0 180.0 0.0
C5H6 Propellane 95.1 94.8 0.3
C5H6 Propellane 63.1 63.5 -0.4

MP4=FULL/6-31G* for aCCC

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


Differences greater than 20 are in the 20 bin. Differences less than -4 are in the -4 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
-4 -2 0 2 4 6 8 10 12 14 16 18 20
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C4H5N Pyrrole -2.8
Most positive difference CH2CHCH2F Allyl Fluoride 10.7