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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
C3H8O2 Propylene glycol 109.5 108.9 0.6
CH3COCH3 Acetone 110.5 109.7 0.8
C2H6 Ethane 110.9 111.3 -0.4
C2H4 Ethylene 121.2 121.8 -0.6
C2H2 Acetylene 180.0 180.0 0.0
C2H5Br Ethyl bromide 112.2 112.6 -0.4
C2H5Br Ethyl bromide 110.0 109.4 0.6
C3H8 Propane 111.8 111.5 0.3
C3H8 Propane 110.6 111.0 -0.4
C3H8 Propane 109.5 109.4 0.1
CH3CH2Cl Ethyl chloride 110.5 111.0 -0.5
CH3CH2Cl Ethyl chloride 109.3 109.3 -0.0
CH3CH2Cl Ethyl chloride 111.8 111.8 0.0
C2H3Cl Ethene, chloro- 123.8 124.0 -0.2
C2H3Cl Ethene, chloro- 119.5 119.5 0.0
C2H3Cl Ethene, chloro- 121.0 122.4 -1.4
CH2CHF Ethene, fluoro- 120.9 119.6 1.3
CH2CHF Ethene, fluoro- 119.0 121.5 -2.5
CH2CHF Ethene, fluoro- 129.2 125.7 3.5
CH3CN Acetonitrile 109.4 110.2 -0.8
CH3CHO Acetaldehyde 117.5 115.0 2.5
CH3CH2SH ethanethiol 110.2 104.3 5.9
CH3CH2SH ethanethiol 109.7 110.3 -0.6
CH3CH2SH ethanethiol 110.6 111.1 -0.5
C3H6 Cyclopropane 117.9 118.1 -0.2
C2H4O Ethylene oxide 119.1 119.7 -0.6
CH3CHF2 Ethane, 1,1-difluoro- 111.0 108.9 2.1
CHOCH(CH3)CH3 Propanal, 2-methyl- 110.8 111.4 -0.6
CH3CHClCH2CH3 Butane, 2-chloro- 110.6 110.7 -0.1
CH2ClCHCl2 1,1,2-trichloroethane 101.0 111.6 -10.6
CH2CHCHO Acrolein 114.7 115.4 -0.7
CH2CHCHO Acrolein 115.5 115.4 0.1
CH2CHCHO Acrolein 122.4 121.7 0.7
CH2CHCHO Acrolein 121.0 121.7 -0.7
CH2CHCHO Acrolein 122.2 119.9 2.3
CH2CHCHO Acrolein 118.5 119.9 -1.4
CH2CHCHO Acrolein 119.8 122.1 -2.3
CH2CHCHO Acrolein 121.6 122.1 -0.5
CH2CHCHO Acrolein 117.3 117.3 0.0
CH2CHCHO Acrolein 117.6 117.3 0.3
C3H7SH 1-Propanethiol 107.9 110.4 -2.5
C3H7SH 1-Propanethiol 110.6 108.3 2.3
C3H7SH 1-Propanethiol 110.2 109.5 0.7
C3H7SH 1-Propanethiol 110.2 109.5 0.7
C6H5CH3 toluene 119.9 119.4 0.5
C6H5CH3 toluene 119.9 119.8 0.1
C4H5N Pyrrole 127.1 126.7 0.4
C4H5N Pyrrole 130.8 131.0 -0.2
C4H5N Pyrrole 128.2 125.9 2.3
C6H10 cyclohexene 119.5 119.7 -0.2
C6H10 cyclohexene 109.9 110.1 -0.2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 121.4 121.0 0.4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 112.1 112.0 0.1
C4H8O2 Ethyl acetate 107.7 109.4 -1.7
C4H8O2 Ethyl acetate 108.1 109.9 -1.8
C2H2N2O Furazan 130.2 130.1 0.1
C4H4N2 1,3-Diazine 120.9 121.1 -0.2
C4H4N2 1,3-Diazine 121.1 121.4 -0.3
CH(CN)3 tricyanomethane 106.6 107.8 -1.3
CH2CCH2 allene 120.9 121.5 -0.6
CH2CO Ketene 118.7 119.7 -1.0
C3H8O2 1,3-Propanediol 109.0 110.8 -1.8
CH3CH(CH3)ONO Isopropyl nitrite 109.5 110.2 -0.7
CH3CCl2CH3 Propane, 2,2-dichloro- 111.7 110.9 0.8
C2H4F2 1,2-difluoroethane 111.4 110.0 1.4
C2H4F2 1,2-difluoroethane 108.4 110.2 -1.8
C2H4F2 1,2-difluoroethane 111.3 110.0 1.3
C4H5N (E)-2-Butenenitrile 109.5 111.6 -2.1
C5H10 2-Pentene, (E)- 129.0 119.7 9.3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 121.5 121.7 -0.2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 121.0 122.0 -1.0
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 119.0 119.8 -0.8
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 109.3 111.0 -1.7
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 110.2 108.5 1.7
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 111.5 115.9 -4.4
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 150.0 -0.1
C3H4 cyclopropene 145.6 145.5 0.0
C3H4 cyclopropene 119.2 119.8 -0.6
C4H5N Cyclopropanecarbonitrile 119.6 113.8 5.8
C3H4O Methylketene 113.7 116.3 -2.6
C5H6 Cyclopropylacetylene 109.5 114.4 -4.9
C2H3NO Nitrosoethylene 120.0 125.8 -5.8
C10H10 bullvalene 107.5 108.2 -0.7
C5H10 2-Pentene, (Z)- 114.2 111.0 3.2
C5H10 2-Pentene, (Z)- 124.0 117.4 6.6
C6H12 (E)-3-methylpent-2-ene 110.3 110.5 -0.2
C3H3NO Isoxazole 133.4 112.6 20.8
C4H8 cyclobutane 130.7 111.3 19.4
C4H8 cyclobutane 119.9 118.1 1.9
C8H8 cubane 125.3 125.3 -0.0
C6H14 Hexane 109.5 109.2 0.3
C4H4O Furan 126.0 127.4 -1.4
C4H4O Furan 133.4 133.9 -0.5
C4H4O Furan 127.9 126.5 1.4
CH2ClCH2CH2CH3 Butane, 1-chloro- 110.6 111.4 -0.8
C2H2O2 Ethanedial 112.2 114.9 -2.7
C3H5Cl3 Propane, 1,2,3-trichloro- 107.0 110.6 -3.6
C3H5Cl3 Propane, 1,2,3-trichloro- 110.8 109.5 1.3
CH2ClCHClCH3 Propane, 1,2-dichloro- 110.0 109.5 0.5
CH2ClCHClCH3 Propane, 1,2-dichloro- 109.0 109.6 -0.6
CH3CHClCH3 Propane, 2-chloro- 109.7 109.4 0.3
CH3CHClCH3 Propane, 2-chloro- 110.9 111.3 -0.4
CH3CHClCH3 Propane, 2-chloro- 109.9 110.2 -0.3
C6H6 Benzene 120.0 120.0 0.0

B2PLYP=FULLultrafine/6-31G* for aHCC

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


Differences greater than 45 are in the 45 bin. Differences less than -15 are in the -15 bin.

histogram chart 90
histogram chart 80 histogram chart
histogram chart 70 histogram chart
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 histogram chart histogram chart
-15 -10 -5 0 5 10 15 20 25 30 35 40 45
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2ClCHCl2 1,1,2-trichloroethane -10.6
Most positive difference C3H3NO Isoxazole 20.8