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 121.9 123.0 -1.1
HCOOH Formic acid 124.1 126.8 -2.7
CHONH2 formamide 122.5 123.5 -1.0
C2H4O Ethylene oxide 114.7 115.2 -0.5
CH2CHCHO Acrolein 121.3 122.3 -1.0
CH2CHCHO Acrolein 120.2 122.3 -2.1
C3H6O 2-Propen-1-ol 113.3 113.0 0.3
C3H6O 2-Propen-1-ol 107.3 111.3 -4.0
C4H4O Furan 115.9 116.1 -0.2
CH3OCH3 Dimethyl ether 107.1 106.5 0.6
CH3OCH3 Dimethyl ether 111.0 112.0 -1.0
CH3CH2CHO Propanal 120.5 121.7 -1.2
C4H8O2 Ethyl acetate 108.3 109.1 -0.8
C3H3NO Oxazole 117.1 118.1 -1.0
C3H3NO Oxazole 116.9 117.6 -0.7
CH3OC2H5 Ethane, methoxy- 107.5 106.5 1.0
CH3OC2H5 Ethane, methoxy- 111.1 112.0 -1.0
CH3OC2H5 Ethane, methoxy- 110.3 110.7 -0.4
HCO Formyl radical 119.5 126.6 -7.1

HSEh1PBE/3-21G* for aHCO

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


Differences greater than 4 are in the 4 bin. Differences less than -8 are in the -8 bin.

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

  Species Name Difference (degrees)
Most negative difference HCO Formyl radical -7.1
Most positive difference CH3OC2H5 Ethane, methoxy- 1.0