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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
C6H6 Benzene 120.0 120.0 0.0
C2H2 Acetylene 180.0 180.0 0.0
CH3CCH propyne 110.6 110.7 -0.1
CH3CN Acetonitrile 109.4 110.0 -0.5
CH3CH2SH ethanethiol 110.2 104.2 6.0
CH3CH2SH ethanethiol 109.7 110.4 -0.7
CH3CH2SH ethanethiol 110.6 111.0 -0.4
CH3CHClCH3 Propane, 2-chloro- 109.9 110.2 -0.3
CH3CHClCH3 Propane, 2-chloro- 110.9 111.3 -0.4
CH3CHClCH3 Propane, 2-chloro- 109.7 109.3 0.4
C6H4Cl2 1,4-dichlorobenzene 120.0 120.2 -0.2
CH3CH2CH2CH3 Butane 111.0 109.1 1.9
C4H5N Pyrrole 127.1 127.0 0.1
C4H5N Pyrrole 130.8 131.1 -0.3
C4H5N Pyrrole 128.2 125.7 2.5
C4H4O Furan 127.9 126.5 1.4
C4H4O Furan 133.4 133.3 0.1
C4H4O Furan 126.0 127.6 -1.6
C8H8 cubane 125.3 125.3 -0.0
C4H4Se selenophene 122.9 122.8 0.1
C3H3NO Isoxazole 133.4 112.0 21.4
CH3CHFCH3 2-Fluoropropane 110.0 110.6 -0.6
CH3CHFCH3 2-Fluoropropane 109.5 110.5 -1.0
CH3CHFCH3 2-Fluoropropane 110.5 110.0 0.5
CH3CHFCH3 2-Fluoropropane 110.2 110.1 0.1
CH2CCH2 allene 120.9 121.0 -0.1
CH2CO Ketene 118.7 119.3 -0.6
CH2ClCCCl 1,3-dichloropropyne 108.8 111.0 -2.2
C2H3 vinyl 137.3 138.0 -0.7
C2H3 vinyl 121.5 121.5 -0.0
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 149.7 0.1
C3H4 cyclopropene 145.6 145.5 0.0
C3H4 cyclopropene 119.2 119.6 -0.3
CH3CHS Thioacetaldehyde 110.1 109.6 0.5
CH3CHS Thioacetaldehyde 111.2 111.9 -0.7
CH3CHS Thioacetaldehyde 119.4 114.7 4.7
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.9 -3.6
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.5 -1.3
C2H4F2 1,2-difluoroethane 111.3 109.4 1.9
C2H4F2 1,2-difluoroethane 108.4 110.7 -2.3
C2H4F2 1,2-difluoroethane 111.4 110.9 0.5
CH3CCl2CH3 Propane, 2,2-dichloro- 111.7 110.9 0.7
CH(CN)3 tricyanomethane 106.6 107.6 -1.1
C2H4S Thiirane 117.9 118.1 -0.2
C2H2N2O Furazan 130.2 130.4 -0.3
C4H8O2 Ethyl acetate 108.1 109.6 -1.5
C4H8O2 Ethyl acetate 107.7 109.6 -1.9
CH3CH2CHO Propanal 106.8 111.8 -5.0
CH3CH2CHO Propanal 111.7 110.7 1.0
CH3CH2CHO Propanal 115.1 114.9 0.2
CH3CH2CHO Propanal 111.9 106.7 5.2
CH3CH2CHO Propanal 110.3 110.9 -0.6
C2H2O2 Ethanedial 112.2 115.1 -2.9
CH2CHCHO Acrolein 117.6 116.8 0.8
CH2CHCHO Acrolein 117.3 116.8 0.5
CH2CHCHO Acrolein 121.6 120.8 0.8
CH2CHCHO Acrolein 119.8 120.8 -1.0
CH2CHCHO Acrolein 118.5 122.2 -3.7
CH2CHCHO Acrolein 122.2 122.2 0.0
CH2CHCHO Acrolein 121.0 122.6 -1.6
CH2CHCHO Acrolein 122.4 122.6 -0.2
CH2CHCHO Acrolein 115.5 114.8 0.7
CH2CHCHO Acrolein 114.7 114.8 -0.1
CH2CHCH2CH3 1-Butene 110.3 110.8 -0.5
CH2CHCH2CH3 1-Butene 117.1 115.8 1.3
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.5 1.5
C2H4O Ethylene oxide 119.1 119.5 -0.4
C3H6 Cyclopropane 117.9 118.0 -0.1
CH3CHO Acetaldehyde 117.5 115.2 2.3
CH2CHF Ethene, fluoro- 129.2 125.9 3.3
CH2CHF Ethene, fluoro- 119.0 121.6 -2.6
CH2CHF Ethene, fluoro- 120.9 119.1 1.8
C3H8 Propane 109.5 109.5 0.1
C3H8 Propane 110.6 110.9 -0.3
C3H8 Propane 111.8 111.6 0.2
C2H5Br Ethyl bromide 110.0 109.2 0.8
C2H5Br Ethyl bromide 112.2 112.2 -0.0
C2H4 Ethylene 121.2 121.6 -0.4
C2H6 Ethane 110.9 111.3 -0.4
CH3COCH3 Acetone 110.5 110.3 0.2
CH3CSNH2 Ethanethioamide 113.8 110.5 3.3
C2H3NO Nitrosoethylene 120.0 125.9 -5.9
C5H6 Propellane 116.9 117.3 -0.4

wB97X-D/6-311+G(3df,2p) 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 70
histogram chart 60 histogram chart
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
-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 -5.9
Most positive difference C3H3NO Isoxazole 21.4