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 121.9 121.9 -0.0
HCOOH Formic acid 124.1 125.0 -0.9
C2H4O Ethylene oxide 114.7 115.2 -0.5
CH2CHCHO Acrolein 121.3 121.0 0.3
CH2CHCHO Acrolein 120.2 121.0 -0.8
C4H4O Furan 115.9 116.0 -0.1
CH3OCH3 Dimethyl ether 107.1 107.8 -0.6
CH3OCH3 Dimethyl ether 111.0 111.5 -0.5
CH3CH2CHO Propanal 120.5 120.3 0.2
C4H8O2 Ethyl acetate 108.3 108.8 -0.5
HCO Formyl radical 119.5 124.8 -5.3

PBE1PBE/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 histogram chart
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 -5.3
Most positive difference CH2CHCHO Acrolein 0.3