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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 110.9 111.1 -0.2
C2H4 Ethylene 121.2 121.6 -0.4
C2H2 Acetylene 180.0 180.0 0.0
C2H5Br Ethyl bromide 112.2 112.2 -0.0
C2H5Br Ethyl bromide 110.0 109.0 1.0
CH3CCH propyne 110.6 110.5 0.1
CH2CHF Ethene, fluoro- 120.9 119.2 1.7
CH2CHF Ethene, fluoro- 119.0 121.5 -2.5
CH2CHF Ethene, fluoro- 129.2 127.0 2.2
CH3CN Acetonitrile 109.4 109.8 -0.3
CH3CHO Acetaldehyde 117.5 115.8 1.7
CH3CH2SH ethanethiol 110.2 104.8 5.4
CH3CH2SH ethanethiol 109.7 110.2 -0.5
CH3CH2SH ethanethiol 110.6 111.0 -0.4
C3H6 Cyclopropane 117.9 117.9 -0.0
C2H4O Ethylene oxide 119.1 119.6 -0.5
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.0 2.0
C6H4Cl2 1,4-dichlorobenzene 120.0 120.3 -0.3
CH3CH2CH2CH3 Butane 111.0 109.0 2.0
CH2CHCH2CH3 1-Butene 117.1 116.2 0.9
CH2CHCH2CH3 1-Butene 110.3 110.6 -0.3
CH2CHCHO Acrolein 114.7 115.5 -0.8
CH2CHCHO Acrolein 115.5 115.5 -0.0
CH2CHCHO Acrolein 122.4 122.4 -0.0
CH2CHCHO Acrolein 121.0 122.4 -1.4
CH2CHCHO Acrolein 122.2 122.0 0.2
CH2CHCHO Acrolein 118.5 122.0 -3.5
CH2CHCHO Acrolein 119.8 121.0 -1.2
CH2CHCHO Acrolein 121.6 121.0 0.6
CH2CHCHO Acrolein 117.3 116.9 0.4
CH2CHCHO Acrolein 117.6 116.9 0.7
C2H2O2 Ethanedial 112.2 115.8 -3.6
CH3CH2CHO Propanal 110.3 110.7 -0.4
CH3CH2CHO Propanal 111.9 107.0 4.9
CH3CH2CHO Propanal 115.1 115.5 -0.4
CH3CH2CHO Propanal 111.7 110.3 1.4
CH3CH2CHO Propanal 106.8 111.6 -4.8
C4H4Se selenophene 122.9 122.9 -0.0
C2H2N2O Furazan 130.2 129.9 0.2
C2H4S Thiirane 117.9 118.0 -0.0
CH3CHFCH3 2-Fluoropropane 110.0 110.4 -0.3
CH3CHFCH3 2-Fluoropropane 109.5 110.0 -0.5
CH3CHFCH3 2-Fluoropropane 110.5 110.0 0.5
CH3CHFCH3 2-Fluoropropane 110.2 110.7 -0.5
CH(CN)3 tricyanomethane 106.6 107.8 -1.2
CH2CCH2 allene 120.9 121.1 -0.2
CH2CO Ketene 118.7 119.3 -0.6
C2H4F2 1,2-difluoroethane 111.4 109.8 1.6
C2H4F2 1,2-difluoroethane 108.4 111.0 -2.6
C2H4F2 1,2-difluoroethane 111.3 110.1 1.2
CH2ClCCCl 1,3-dichloropropyne 108.8 110.6 -1.8
C3H5 Allyl radical 120.9 121.5 -0.6
C3H5 Allyl radical 117.7 117.9 -0.2
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.2 -1.0
C2H2ClF 1-chloro-1-fluoroethylene 119.3 121.7 -2.5
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 149.7 0.1
C3H4 cyclopropene 145.6 145.8 -0.3
C3H4 cyclopropene 119.2 119.5 -0.3
H2CCCCH2 Butatriene 121.5 121.2 0.3
C5H6 Propellane 116.9 117.2 -0.3

CCSD(T)/6-31+G** 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 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
-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 -4.8
Most positive difference CH3CH2SH ethanethiol 5.4