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 124.1 126.3 -2.2
CHONH2 formamide 122.5 123.0 -0.5
C2H4O Ethylene oxide 114.7 115.1 -0.4
HOCH2COOH Hydroxyacetic acid 110.6 111.2 -0.6
CH2CHCHO Acrolein 121.3 121.8 -0.5
CH2CHCHO Acrolein 120.2 121.8 -1.6
C3H6O 2-Propen-1-ol 113.3 112.2 1.1
C3H6O 2-Propen-1-ol 107.3 111.0 -3.7
CH3CH2CHO Propanal 120.5 121.3 -0.8
C4H8O2 Ethyl acetate 108.3 109.5 -1.2
CH2O2 Dioxirane 115.8 116.1 -0.2
C3H3NO Oxazole 117.1 118.3 -1.2
C3H3NO Oxazole 116.9 117.7 -0.8
CH3OC2H5 Ethane, methoxy- 107.5 106.2 1.3
CH3OC2H5 Ethane, methoxy- 111.1 111.7 -0.7
CH3OC2H5 Ethane, methoxy- 110.3 110.6 -0.3
HFCO formyl fluoride 127.3 127.6 -0.3
HCO Formyl radical 119.5 126.3 -6.8

CCD/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
histogram chart 2 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 -6.8
Most positive difference CH3OC2H5 Ethane, methoxy- 1.3