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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3COCH3 Acetone 110.5 110.5 0.0
C2H6 Ethane 110.9 111.6 -0.7
C2H4 Ethylene 121.2 121.5 -0.3
C2H2 Acetylene 180.0 180.0 0.0
C3H8 Propane 111.8 112.0 -0.2
C3H8 Propane 110.6 111.2 -0.6
C3H8 Propane 109.5 109.5 0.0
CH3CHO Acetaldehyde 117.5 115.1 2.4
C3H6 Cyclopropane 117.9 117.9 -0.0
CH3CH2CH2CH3 Butane 111.0 109.2 1.8
C5H12 Pentane 110.4 111.9 -1.5
C6H14 Hexane 109.5 109.2 0.3
C5H5N Pyridine 120.7 120.9 -0.2
C6H5F Fluorobenzene 120.0 119.3 0.7
C6H5F Fluorobenzene 119.9 119.9 -0.0
CH2CCH2 allene 120.9 121.0 -0.1
C2H4F2 1,2-difluoroethane 111.4 110.9 0.5
C2H4F2 1,2-difluoroethane 108.4 110.7 -2.3
C2H4F2 1,2-difluoroethane 111.3 109.6 1.7
HCCF Fluoroacetylene 180.0 180.0 0.0

PBEPBE/Sadlej_pVTZ for aHCC

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


Differences greater than 3.5 are in the 3.5 bin. Differences less than -2.5 are in the -2.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 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
-2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H4F2 1,2-difluoroethane -2.3
Most positive difference CH3CHO Acetaldehyde 2.4