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 121.9 122.7 -0.8
HCOOH Formic acid 124.1 126.5 -2.4
C2H4O Ethylene oxide 114.7 115.1 -0.4
CH2CHCHO Acrolein 121.3 121.6 -0.3
CH2CHCHO Acrolein 120.2 121.6 -1.4
C3H6O 2-Propen-1-ol 113.3 112.7 0.6
C3H6O 2-Propen-1-ol 107.3 111.1 -3.8
C4H4O Furan 115.9 116.1 -0.2
CH3OCH3 Dimethyl ether 107.1 106.6 0.5
CH3OCH3 Dimethyl ether 111.0 111.7 -0.6
CH3CH2CHO Propanal 120.5 121.5 -1.0
C4H8O2 Ethyl acetate 108.3 109.1 -0.8
C3H3NO Oxazole 117.1 118.4 -1.3
C3H3NO Oxazole 116.9 117.8 -0.9
CH3OC2H5 Ethane, methoxy- 107.5 106.6 0.9
CH3OC2H5 Ethane, methoxy- 111.1 111.7 -0.7
CH3OC2H5 Ethane, methoxy- 110.3 110.5 -0.2
HCO Formyl radical 119.5 126.1 -6.6

M06-2X/3-21G for aHCO

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


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

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

  Species Name Difference (degrees)
Most negative difference HCO Formyl radical -6.6
Most positive difference CH3OC2H5 Ethane, methoxy- 0.9