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
HCOOH Formic acid 124.1 125.2 -1.1
C2H4O Ethylene oxide 114.7 114.9 -0.2
CH2CHCHO Acrolein 121.3 120.7 0.6
CH2CHCHO Acrolein 120.2 120.7 -0.5
C4H4O Furan 115.9 115.8 0.1
CH3OCH3 Dimethyl ether 107.1 107.1 0.0
CH3OCH3 Dimethyl ether 111.0 111.3 -0.3
CH3CH2CHO Propanal 120.5 120.0 0.5
C4H8O2 Ethyl acetate 108.3 108.6 -0.3
HCO Formyl radical 119.5 124.1 -4.6

B2PLYP=FULLultrafine/6-31+G** for aHCO

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


Differences greater than 1 are in the 1 bin. Differences less than -5 are in the -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 -4.5 -4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HCO Formyl radical -4.6
Most positive difference CH2CHCHO Acrolein 0.6