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 121.9 122.1 -0.2
HCOOH Formic acid 124.1 125.4 -1.3
C2H4O Ethylene oxide 114.7 115.3 -0.6
CH2CHCHO Acrolein 121.3 121.0 0.3
CH2CHCHO Acrolein 120.2 121.0 -0.8
C3H6O 2-Propen-1-ol 113.3 111.6 1.7
C3H6O 2-Propen-1-ol 107.3 110.3 -3.0
C4H4O Furan 115.9 115.7 0.2
CH3OCH3 Dimethyl ether 107.1 107.3 -0.1
CH3OCH3 Dimethyl ether 111.0 111.8 -0.8
CH3CH2CHO Propanal 120.5 120.3 0.2
C4H8O2 Ethyl acetate 108.3 108.7 -0.4
C3H3NO Oxazole 117.1 116.6 0.5
C3H3NO Oxazole 116.9 116.5 0.4
CH3OC2H5 Ethane, methoxy- 107.5 107.3 0.2
CH3OC2H5 Ethane, methoxy- 111.1 111.8 -0.8
CH3OC2H5 Ethane, methoxy- 110.3 110.0 0.4
HCO Formyl radical 119.5 124.1 -4.6

PBEPBE/TZVP for aHCO

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


Differences greater than 7 are in the 7 bin. Differences less than -5 are in the -5 bin.

histogram chart 10
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-5 -4 -3 -2 -1 0 1 2 3 4 5 6 7
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HCO Formyl radical -4.6
Most positive difference C3H6O 2-Propen-1-ol 1.7