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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
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
C3H8 Propane 111.8 111.6 0.2
C3H8 Propane 110.6 110.7 -0.1
C3H8 Propane 109.5 109.5 0.0
CH3CCH propyne 110.6 110.5 0.1
CH2CHF Ethene, fluoro- 120.9 119.0 1.9
CH2CHF Ethene, fluoro- 119.0 121.4 -2.4
CH2CHF Ethene, fluoro- 129.2 125.6 3.6
C2H5I Ethyl iodide 112.6 112.4 0.2
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 117.5 115.4 2.1
CH3CH2SH ethanethiol 110.2 104.3 5.9
CH3CH2SH ethanethiol 109.7 110.5 -0.8
CH3CH2SH ethanethiol 110.6 110.7 -0.1
C2H4O Ethylene oxide 119.1 119.3 -0.2
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.1 1.9
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
CH2CHCHO Acrolein 114.7 114.6 0.1
CH2CHCHO Acrolein 115.5 114.6 0.9
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 119.8 120.5 -0.7
CH2CHCHO Acrolein 121.6 120.5 1.1
CH2CHCHO Acrolein 117.3 117.2 0.1
CH2CHCHO Acrolein 117.6 117.2 0.4
C2H2O2 Ethanedial 112.2 115.1 -2.9
C4H5N Pyrrole 127.1 127.0 0.1
C4H5N Pyrrole 130.8 131.1 -0.3
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 111.7 110.5 1.2
CH3CH2CHO Propanal 106.8 111.7 -4.9
C3H3NO Isoxazole 133.4 112.3 21.1
C2H2N2O Furazan 130.2 130.2 -0.1
C2H4S Thiirane 117.9 117.9 0.1
CH3CHFCH3 2-Fluoropropane 110.0 110.4 -0.4
CH3CHFCH3 2-Fluoropropane 109.5 110.0 -0.6
CH3CHFCH3 2-Fluoropropane 110.5 110.1 0.3
CH3CHFCH3 2-Fluoropropane 110.2 110.3 -0.1
CH(CN)3 tricyanomethane 106.6 107.9 -1.3
CH2CCH2 allene 120.9 120.9 -0.0
CH2CO Ketene 118.7 119.2 -0.4
C2H4F2 1,2-difluoroethane 111.4 110.4 1.0
C2H4F2 1,2-difluoroethane 108.4 110.4 -2.0
C2H4F2 1,2-difluoroethane 111.3 109.6 1.7
CH2ClCCCl 1,3-dichloropropyne 108.8 110.9 -2.1
C2H3 vinyl 137.3 137.0 0.3
C2H3 vinyl 121.5 121.3 0.2
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 149.9 -0.1
C3H4 cyclopropene 145.6 145.5 0.1
C3H4 cyclopropene 119.2 119.3 -0.1

CCSD(T)=FULL/Def2TZVPP 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 60
histogram chart 50 histogram chart
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 C3H3NO Isoxazole 21.1