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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 110.9 111.2 -0.3
C2H4 Ethylene 121.2 121.4 -0.2
C2H2 Acetylene 180.0 180.0 0.0
C2H5Br Ethyl bromide 112.2 112.4 -0.2
C2H5Br Ethyl bromide 110.0 109.5 0.5
CH3CCH propyne 110.6 110.6 0.1
CH2CHF Ethene, fluoro- 120.9 118.8 2.1
CH2CHF Ethene, fluoro- 119.0 121.5 -2.5
CH2CHF Ethene, fluoro- 129.2 126.1 3.1
CH3CN Acetonitrile 109.4 109.8 -0.4
CH3CHO Acetaldehyde 117.5 115.5 2.0
C3H6 Cyclopropane 117.9 117.8 0.1
C2H4O Ethylene oxide 119.1 119.4 -0.3
CH3CHClCH3 Propane, 2-chloro- 109.9 110.6 -0.7
CH3CHClCH3 Propane, 2-chloro- 110.9 111.1 -0.2
CH3CHClCH3 Propane, 2-chloro- 109.7 109.4 0.3
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.1 1.9
CH2CHCHO Acrolein 114.7 114.8 -0.1
CH2CHCHO Acrolein 115.5 114.8 0.7
CH2CHCHO Acrolein 122.4 122.7 -0.3
CH2CHCHO Acrolein 121.0 122.7 -1.7
CH2CHCHO Acrolein 122.2 122.1 0.1
CH2CHCHO Acrolein 118.5 122.1 -3.6
CH2CHCHO Acrolein 119.8 120.5 -0.7
CH2CHCHO Acrolein 121.6 120.5 1.1
CH2CHCHO Acrolein 117.3 117.1 0.2
CH2CHCHO Acrolein 117.6 117.1 0.5
C2H2O2 Ethanedial 112.2 115.2 -3.0
C4H5N Pyrrole 127.1 127.0 0.1
C4H5N Pyrrole 130.8 131.2 -0.4
C4H5N Pyrrole 128.2 125.7 2.5
C4H8 cyclobutane 119.9 118.2 1.7
C4H8 cyclobutane 130.7 110.9 19.9
C3H3NO Isoxazole 133.4 112.4 21.0
C2H2N2O Furazan 130.2 130.2 -0.1
C2H4S Thiirane 117.9 118.0 -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 0.4
CH3CHFCH3 2-Fluoropropane 110.2 110.5 -0.3
CH(CN)3 tricyanomethane 106.6 107.9 -1.3
CH2CCH2 allene 120.9 120.9 0.0
CH2CO Ketene 118.7 119.1 -0.3
CH2ClCHCHCH3 2-Butene, 1-chloro- 120.0 118.8 1.2
CH2ClCHCHCH3 2-Butene, 1-chloro- 122.7 113.4 9.3
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 108.8 111.2 -2.4
C3H5 Allyl radical 120.9 121.4 -0.5
C3H5 Allyl radical 117.7 117.9 -0.2
C2H2ClF 1-chloro-1-fluoroethylene 119.2 119.9 -0.7
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.6 -3.3
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
C5H6 Propellane 116.9 116.9 -0.0
C2H3NO Nitrosoethylene 120.0 126.1 -6.1

QCISD(T)/aug-cc-pVTZ for aHCC

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


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

  Species Name Difference (degrees)
Most negative difference C2H3NO Nitrosoethylene -6.1
Most positive difference C3H3NO Isoxazole 21.0