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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 121.2 121.5 -0.3
CH3CCH propyne 110.6 110.6 0.1
CH2CHF Ethene, fluoro- 120.9 119.0 1.9
CH2CHF Ethene, fluoro- 119.0 121.4 -2.4
CH2CHF Ethene, fluoro- 129.2 125.8 3.4
CH3CN Acetonitrile 109.4 109.8 -0.3
CH3CHO Acetaldehyde 117.5 115.5 2.0
CH3CH2SH ethanethiol 110.2 104.4 5.8
CH3CH2SH ethanethiol 109.7 110.4 -0.7
CH3CH2SH ethanethiol 110.6 110.9 -0.3
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.2 1.8
C2H2O2 Ethanedial 112.2 115.2 -3.0
CH3CH2CHO Propanal 110.3 110.8 -0.5
CH3CH2CHO Propanal 111.9 106.9 5.0
CH3CH2CHO Propanal 115.1 115.1 -0.0
CH3CH2CHO Propanal 111.7 110.5 1.2
CH3CH2CHO Propanal 106.8 111.7 -4.9
C2H2N2O Furazan 130.2 130.6 -0.4
CH2CCH2 allene 120.9 120.9 0.0
CH2CO Ketene 118.7 119.0 -0.3
C2H4F2 1,2-difluoroethane 111.4 110.9 0.5
C2H4F2 1,2-difluoroethane 108.4 109.6 -1.2
C2H4F2 1,2-difluoroethane 111.3 108.7 2.6
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 150.0 -0.1
C3H4 cyclopropene 145.6 145.4 0.2
C3H4 cyclopropene 119.2 119.5 -0.3
CH3CHS Thioacetaldehyde 119.4 115.0 4.4
CH3CHS Thioacetaldehyde 111.2 111.4 -0.2
CH3CHS Thioacetaldehyde 110.1 109.6 0.6

CISD/daug-cc-pVTZ for aHCC

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


Differences greater than 7 are in the 7 bin. Differences less than -5 are in the -5 bin.

histogram chart 14
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart 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 histogram chart
-5 -4 -3 -2 -1 0 1 2 3 4 5 6 7
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2CHO Propanal -4.9
Most positive difference CH3CH2SH ethanethiol 5.8