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
CH3COCH3 Acetone 116.0 116.2 -0.2
C6H6 Benzene 120.0 120.0 -0.0
C3H8 Propane 112.4 111.9 0.5
C3H6 Cyclopropane 60.0 60.0 0.0
CH3CHClCH3 Propane, 2-chloro- 112.7 112.8 -0.1
CH3CH2CH2CH3 Butane 113.8 112.6 1.2
CH2CHCHO Acrolein 120.3 119.9 0.4
CH2CHCHO Acrolein 121.4 119.9 1.5
C2H5CN ethyl cyanide 111.7 111.7 0.0
CH2CHCH3 Propene 124.8 124.4 0.4
CH3CH2CHO Propanal 113.8 113.5 0.3
C4H6 Bicyclo[1.1.0]butane 60.0 59.9 0.1
C4H6 Bicyclo[1.1.0]butane 60.0 60.2 -0.2
C4H6 Bicyclo[1.1.0]butane 98.3 98.3 -0.0
C8H8 cubane 90.0 90.0 0.0
CH3CHFCH3 2-Fluoropropane 113.5 113.5 0.0
C3O2 Carbon suboxide 178.3 180.0 -1.7
CH2CHCH2F Allyl Fluoride 124.6 124.3 0.3
CH2CHCH2F Allyl Fluoride 121.6 111.5 10.1
CH2ClCCCl 1,3-dichloropropyne 182.7 179.9 2.8
C3H5 Allyl radical 124.6 124.3 0.3
C3H4 cyclopropene 50.8 51.0 -0.1
C3H4 cyclopropene 64.6 64.5 0.1
C4H6 1-Methylcyclopropene 152.8 72.4 80.4
C3 carbon trimer 180.0 180.0 0.0

MP2/cc-pVQZ for aCCC

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


Differences greater than 110 are in the 110 bin. Differences less than -10 are in the -10 bin.

histogram chart 25
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-10 0 10 20 30 40 50 60 70 80 90 100 110
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3O2 Carbon suboxide -1.7
Most positive difference C4H6 1-Methylcyclopropene 80.4