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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH2CHF Ethene, fluoro- 120.9 119.1 1.8
CH2CHF Ethene, fluoro- 119.0 121.9 -2.9
CH2CHF Ethene, fluoro- 129.2 126.3 2.9
HCCF Fluoroacetylene 180.0 180.0 0.0
C2H3NO Nitrosoethylene 120.0 125.7 -5.7
C3H4 cyclopropene 119.2 119.6 -0.4
C3H4 cyclopropene 145.6 145.5 0.0
C3H4 cyclopropene 149.9 149.8 0.0
C2H3 vinyl 121.5 121.8 -0.3
C2H3 vinyl 137.3 138.2 -0.9
CH2ClCCCl 1,3-dichloropropyne 108.8 111.7 -2.9
C2H4F2 1,2-difluoroethane 111.3 109.7 1.6
C2H4F2 1,2-difluoroethane 108.4 111.0 -2.6
C2H4F2 1,2-difluoroethane 111.4 110.7 0.7
CH2CO Ketene 118.7 119.5 -0.8
CH2CCH2 allene 120.9 121.3 -0.4
CH3CHFCH3 2-Fluoropropane 110.2 110.4 -0.2
CH3CHFCH3 2-Fluoropropane 110.5 110.1 0.4
CH3CHFCH3 2-Fluoropropane 109.5 110.4 -1.0
CH3CHFCH3 2-Fluoropropane 110.0 110.5 -0.5
C2H4S Thiirane 117.9 118.2 -0.3
C2H2N2O Furazan 130.2 130.2 -0.1
C3H3NO Isoxazole 133.4 112.4 21.0
C8H8 cubane 125.3 125.3 -0.0
C4H8O2 Ethyl acetate 108.1 109.5 -1.4
C4H8O2 Ethyl acetate 107.7 109.4 -1.7
CH3CH2CHO Propanal 106.8 111.8 -5.0
CH3CH2CHO Propanal 111.7 110.6 1.1
CH3CH2CHO Propanal 115.1 114.9 0.2
CH3CH2CHO Propanal 111.9 106.8 5.1
CH3CH2CHO Propanal 110.3 110.8 -0.5
C4H4O Furan 126.0 127.4 -1.4
C4H4O Furan 133.4 133.9 -0.5
C4H4O Furan 127.9 126.4 1.5
CH3CH2CH2CH3 Butane 111.0 109.1 1.9
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.5 1.5
C2H4O Ethylene oxide 119.1 119.6 -0.5
C3H6 Cyclopropane 117.9 118.0 -0.1
CH3CH2SH ethanethiol 110.6 111.0 -0.4
CH3CH2SH ethanethiol 109.7 110.2 -0.5
CH3CH2SH ethanethiol 110.2 103.8 6.4
CH3CHO Acetaldehyde 117.5 115.3 2.2
CH3CN Acetonitrile 109.4 110.0 -0.6
CH3CCH propyne 110.6 110.8 -0.1
C3H8 Propane 109.5 109.4 0.1
C3H8 Propane 110.6 111.0 -0.4
C3H8 Propane 111.8 111.5 0.3
C2H5Br Ethyl bromide 110.0 109.0 1.0
C2H5Br Ethyl bromide 112.2 112.7 -0.5
C2H2 Acetylene 180.0 180.0 0.0
C2H4 Ethylene 121.2 121.7 -0.5
C2H6 Ethane 110.9 111.3 -0.3
C6H6 Benzene 120.0 120.0 -0.0
CH3COCH3 Acetone 110.5 110.1 0.4
C2H2O2 Ethanedial 112.2 115.1 -2.9
CH2CHCHO Acrolein 117.6 117.0 0.6
CH2CHCHO Acrolein 121.6 120.7 0.9
CH2CHCHO Acrolein 118.5 122.4 -3.9
CH2CHCHO Acrolein 121.0 122.5 -1.5
CH2CHCHO Acrolein 115.5 114.7 0.8
CH2CHCHO Acrolein 117.3 117.0 0.3
CH2CHCHO Acrolein 119.8 120.7 -0.9
CH2CHCHO Acrolein 122.2 122.4 -0.2
CH2CHCHO Acrolein 122.4 122.5 -0.1
CH2CHCHO Acrolein 114.7 114.7 0.0
CH3CHClCH3 Propane, 2-chloro- 109.7 109.3 0.4
CH3CHClCH3 Propane, 2-chloro- 110.9 111.2 -0.3
CH3CHClCH3 Propane, 2-chloro- 109.9 110.5 -0.6

TPSSh/aug-cc-pVQZ 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
-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 -5.7
Most positive difference C3H3NO Isoxazole 21.0