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 124.1 125.7 -1.6
CHONH2 formamide 122.5 122.3 0.2
C2H4O Ethylene oxide 114.7 114.8 -0.1
CH2CHCHO Acrolein 121.3 120.7 0.6
CH2CHCHO Acrolein 120.2 120.7 -0.5
C3H6O 2-Propen-1-ol 113.3 111.5 1.8
C3H6O 2-Propen-1-ol 107.3 110.1 -2.8
C4H4O Furan 115.9 115.9 0.0
CH3OCH3 Dimethyl ether 107.1 106.5 0.6
CH3OCH3 Dimethyl ether 111.0 111.6 -0.5
CH3CH2CHO Propanal 120.5 120.1 0.4
C4H8O2 Ethyl acetate 108.3 108.4 -0.1
C3H3NO Oxazole 117.1 118.2 -1.1
C3H3NO Oxazole 116.9 117.5 -0.6
CH3OC2H5 Ethane, methoxy- 107.5 106.6 0.9
CH3OC2H5 Ethane, methoxy- 111.1 111.6 -0.5
CH3OC2H5 Ethane, methoxy- 110.3 109.8 0.5
HCO Formyl radical 119.5 126.1 -6.6

HSEh1PBE/6-31G 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 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 C3H6O 2-Propen-1-ol 1.8