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 121.9 123.3 -1.4
HCOOH Formic acid 124.1 127.4 -3.3
C2H4O Ethylene oxide 114.7 115.2 -0.5
CH2CHCHO Acrolein 121.3 122.6 -1.3
CH2CHCHO Acrolein 120.2 122.6 -2.4
C4H4O Furan 115.9 115.6 0.3
CH3OCH3 Dimethyl ether 107.1 106.0 1.2
CH3OCH3 Dimethyl ether 111.0 112.1 -1.0
CH3CH2CHO Propanal 120.5 122.0 -1.5
C4H8O2 Ethyl acetate 108.3 108.9 -0.6
HCO Formyl radical 119.5 125.4 -5.9

B97D3/3-21G* for aHCO

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


Differences greater than 6 are in the 6 bin. Differences less than -6 are in the -6 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HCO Formyl radical -5.9
Most positive difference CH3OCH3 Dimethyl ether 1.2