return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
C6H6 Benzene 120.0 120.0 -0.0
C3H8 Propane 112.4 112.2 0.2
C3H6 Cyclopropane 60.0 60.0 -0.0
CH3CH2CH2CH3 Butane 113.8 112.7 1.1
CH2CHCHO Acrolein 120.3 120.3 0.0
CH2CHCHO Acrolein 121.4 120.3 1.1
C2H5CN ethyl cyanide 111.7 112.0 -0.4
CH2CHCH3 Propene 124.8 124.6 0.2
C4H4Se selenophene 114.6 114.6 -0.0
CH3CHFCH3 2-Fluoropropane 113.5 113.7 -0.2
C3O2 Carbon suboxide 178.3 180.0 -1.7
CH2CHCH2F Allyl Fluoride 124.6 124.6 0.0
CH2CHCH2F Allyl Fluoride 121.6 111.3 10.3
CH2ClCCCl 1,3-dichloropropyne 182.7 179.7 3.0
C3H5 Allyl radical 124.6 124.4 0.2
C3H4 cyclopropene 50.8 50.9 -0.0
C3H4 cyclopropene 64.6 64.6 0.0
C3 carbon trimer 180.0 180.0 0.0
C5H6 Propellane 95.1 95.2 -0.1
C5H6 Propellane 63.1 63.0 0.1

CCSD(T)=FULL/aug-cc-pVTZ for aCCC

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


Differences greater than 22 are in the 22 bin. Differences less than -2 are in the -2 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 0 histogram chart histogram chart histogram chart histogram chart
-2 0 2 4 6 8 10 12 14 16 18 20 22
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3O2 Carbon suboxide -1.7
Most positive difference CH2CHCH2F Allyl Fluoride 10.3