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
H2CO Formaldehyde 121.9 121.8 0.1
HCOOH Formic acid 124.1 125.0 -0.9
C2H4O Ethylene oxide 114.7 115.0 -0.3
CH2CHCHO Acrolein 121.3 120.9 0.4
CH2CHCHO Acrolein 120.2 120.9 -0.7
CH3CH2CHO Propanal 120.5 120.2 0.3
HCO Formyl radical 119.5 124.6 -5.1

CCSD(T)=FULL/6-311+G(3df,2p) for aHCO

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


Differences greater than 0.5 are in the 0.5 bin. Differences less than -5.5 are in the -5.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-5.5 -5 -4.5 -4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HCO Formyl radical -5.1
Most positive difference CH2CHCHO Acrolein 0.4