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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
C2H6 Ethane 110.9 111.6 -0.7
C2H5Br Ethyl bromide 112.2 112.7 -0.5
C2H5Br Ethyl bromide 110.0 109.6 0.4
C3H8 Propane 111.8 112.2 -0.4
C3H8 Propane 110.6 110.9 -0.3
C3H8 Propane 109.5 109.7 -0.1
CH3CCH propyne 110.6 111.1 -0.5
CH3CN Acetonitrile 109.4 110.4 -0.9
CH3CHO Acetaldehyde 117.5 115.4 2.1
CH3CH2SH ethanethiol 110.2 103.9 6.3
CH3CH2SH ethanethiol 109.7 110.9 -1.2
CH3CH2SH ethanethiol 110.6 110.9 -0.3
CH3CHClCH3 Propane, 2-chloro- 109.9 110.6 -0.7
CH3CHClCH3 Propane, 2-chloro- 110.9 111.5 -0.6
CH3CHClCH3 Propane, 2-chloro- 109.7 109.5 0.2
C6H4Cl2 1,4-dichlorobenzene 120.0 120.7 -0.7
CH3CH2CH2CH3 Butane 111.0 109.0 2.0
CH2CHCH2CH3 1-Butene 117.1 115.9 1.2
CH2CHCH2CH3 1-Butene 110.3 110.8 -0.5
CH2ClCH2Cl Ethane, 1,2-dichloro- 113.2 111.9 1.3
C3H6O 2-Propen-1-ol 122.0 121.8 0.2
C3H6O 2-Propen-1-ol 119.8 120.9 -1.1
C3H6O 2-Propen-1-ol 121.0 120.5 0.5
C3H6O 2-Propen-1-ol 107.7 109.5 -1.8
C3H6O 2-Propen-1-ol 108.0 108.9 -0.9
C2H2O2 Ethanedial 112.2 114.9 -2.7
C4H5N Pyrrole 127.1 126.9 0.2
C4H5N Pyrrole 130.8 131.1 -0.3
C4H5N Pyrrole 128.2 125.7 2.5
C4H8O2 Ethyl acetate 107.7 109.4 -1.7
C4H8O2 Ethyl acetate 108.1 109.9 -1.8
C5H10 Cyclopentane 111.7 109.8 1.9
C3H3NO Oxazole 129.1 129.1 -0.0
C3H3NO Oxazole 135.0 135.5 -0.5
C2H4S Thiirane 117.9 118.2 -0.3
CH3CHFCH3 2-Fluoropropane 110.0 110.8 -0.8
CH3CHFCH3 2-Fluoropropane 109.5 110.1 -0.6
CH3CHFCH3 2-Fluoropropane 110.5 110.3 0.2
CH3CHFCH3 2-Fluoropropane 110.2 110.5 -0.3
CH3CF3 Ethane, 1,1,1-trifluoro- 112.0 109.2 2.8
C4H6O2 2,3-Butanedione 108.1 110.3 -2.2
CH2FCH2CH3 1-Fluoropropane 111.6 111.3 0.3
CH2FCH2CH3 1-Fluoropropane 109.0 108.8 0.2
CH2FCH2CH3 1-Fluoropropane 110.4 110.7 -0.3
CH2FCH2CH3 1-Fluoropropane 111.4 111.4 -0.0
CH2FCH2CH3 1-Fluoropropane 111.0 111.4 -0.4
C6H5F Fluorobenzene 120.0 119.6 0.4
C6H5F Fluorobenzene 119.9 120.1 -0.2
CH2CCH2 allene 120.9 121.2 -0.3
CH2CO Ketene 118.7 119.7 -1.0
C5H12 Propane, 2,2-dimethyl- 112.2 111.0 1.2
C6H6 Fulvene 124.7 124.6 0.0
C6H6 Fulvene 126.4 126.3 0.1
CH3CCCH3 2-Butyne 110.7 111.4 -0.7
C3H8O2 1,3-Propanediol 109.0 110.9 -1.9
CH3OC2H5 Ethane, methoxy- 110.3 111.1 -0.8
CH3OC2H5 Ethane, methoxy- 110.5 110.5 0.0
CH3OC2H5 Ethane, methoxy- 110.1 110.5 -0.4
CH3CH(CH3)ONO Isopropyl nitrite 109.5 110.6 -1.1
CH2CHOH ethenol 129.1 122.5 6.6
CH2CHOH ethenol 121.7 122.0 -0.3
CH2CHOH ethenol 119.5 119.9 -0.4
CH3COF Acetyl fluoride 110.4 110.0 0.4
C5H8 1,4-Pentadiene 123.2 121.8 1.4
C5H8 1,4-Pentadiene 117.3 119.5 -2.2
CH3CCl2CH3 Propane, 2,2-dichloro- 111.7 110.8 0.9
C6H12 (E)-3-methylpent-2-ene 110.3 111.3 -1.0
CH3SCH2CH3 Ethane, (methylthio)- 110.7 111.1 -0.4
CH3SCH2CH3 Ethane, (methylthio)- 110.6 110.8 -0.2
C5H10 2-Pentene, (Z)- 124.0 117.4 6.6
C5H10 2-Pentene, (Z)- 114.2 110.9 3.3
C4H5N (E)-2-Butenenitrile 109.5 111.8 -2.4
C8H8 cyclooctatetraene 117.7 117.4 0.3
C8H8 cyclooctatetraene 115.6 115.7 -0.1
C5H10 2-Pentene, (E)- 129.0 118.6 10.4
C2H3CCH 1-Buten-3-yne 118.7 120.7 -2.0
C2H3CCH 1-Buten-3-yne 121.6 121.2 0.4
C2H3CCH 1-Buten-3-yne 121.7 119.4 2.3
C2H3CCH 1-Buten-3-yne 182.3 179.3 3.0
C6H8 Bicyclo[3.1.0]hex-2-ene 128.9 125.0 3.9
C6H8 Bicyclo[3.1.0]hex-2-ene 121.4 121.1 0.3
C6H8 Bicyclo[3.1.0]hex-2-ene 118.5 119.2 -0.7
C4H6 Cyclobutene 133.5 133.6 -0.1
C4H6 Cyclobutene 114.5 115.9 -1.4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 121.5 121.6 -0.1
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 121.0 121.2 -0.2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 119.0 119.8 -0.8
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 109.3 111.6 -2.3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 110.2 108.2 2.0
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 111.5 115.7 -4.2
C5H4O2 4-Cyclopentene-1,3-dione 118.7 127.9 -9.2
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 124.0 122.7 1.3
C2H2F2 Ethene, 1,2-difluoro-, (E)- 129.2 125.1 4.1
C4H6O Furan, 2,5-dihydro- 134.8 126.6 8.2
C4H6S Thiophene, 2,5-dihydro- 121.8 123.0 -1.2
C3H5 Allyl radical 120.9 121.7 -0.8
C3H5 Allyl radical 117.7 117.7 -0.0
CH3CH2O Ethoxy radical 110.8 111.2 -0.4
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.2 -1.1
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.9 -3.7
C2H3 vinyl 137.3 139.5 -2.2
C2H3 vinyl 121.5 121.8 -0.3
HCCF Fluoroacetylene 180.0 180.0 0.0
H2CCCCH2 Butatriene 121.5 121.4 0.1
CHOCHCHCH3 2-Butenal 116.1 114.2 1.9
C4H5N Cyclopropanecarbonitrile 119.6 114.4 5.2
C3H4O Methylketene 113.7 115.1 -1.4
C4H6 Methylenecyclopropane 122.9 121.2 1.6
C5H6 Cyclopropylacetylene 109.5 115.3 -5.8
CH3CHS Thioacetaldehyde 119.4 115.5 3.9
CH3CHS Thioacetaldehyde 111.2 111.7 -0.5
CH3CHS Thioacetaldehyde 110.1 109.9 0.2
C5H6 Propellane 116.9 117.1 -0.2

LSDA/aug-cc-pVDZ for aHCC

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


Differences greater than 14 are in the 14 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 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-10 -8 -6 -4 -2 0 2 4 6 8 10 12 14
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C5H4O2 4-Cyclopentene-1,3-dione -9.2
Most positive difference C5H10 2-Pentene, (E)- 10.4