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
CH2CHCHO Acrolein 120.3 120.6 -0.3
CH2CHCHO Acrolein 121.4 120.6 0.8
CH2CHCH3 Propene 124.8 124.7 0.1
CH3CH2CHO Propanal 113.8 113.8 0.0
CH2CHCH2F Allyl Fluoride 124.6 124.6 -0.0
CH2CHCH2F Allyl Fluoride 121.6 111.5 10.1
C3H5 Allyl radical 124.6 124.4 0.2
C3H4 cyclopropene 50.8 50.8 0.0
C3H4 cyclopropene 64.6 64.6 -0.0
C4H6 1-Methylcyclopropene 152.8 72.6 80.2
C3 carbon trimer 180.0 180.0 0.0

CCSD=FULL/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 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 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 CH2CHCHO Acrolein -0.3
Most positive difference C4H6 1-Methylcyclopropene 80.2