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 121.9 123.3 -1.4
HCOOH Formic acid 124.1 127.4 -3.3
CHONH2 formamide 122.5 124.2 -1.7
C2H4O Ethylene oxide 114.7 115.5 -0.7
HOCH2COOH Hydroxyacetic acid 110.6 112.5 -1.9
CH2CHCHO Acrolein 121.3 122.8 -1.5
CH2CHCHO Acrolein 120.2 122.8 -2.6
C3H6O 2-Propen-1-ol 113.3 113.4 -0.1
C3H6O 2-Propen-1-ol 107.3 111.6 -4.3
C4H4O Furan 115.9 115.7 0.2
CH3OCH3 Dimethyl ether 107.1 106.1 1.1
CH3OCH3 Dimethyl ether 111.0 112.2 -1.2
CH3CH2CHO Propanal 120.5 122.1 -1.6
C4H8O2 Ethyl acetate 108.3 109.1 -0.8
CH2O2 Dioxirane 115.8 116.2 -0.4
C3H3NO Oxazole 117.1 117.7 -0.6
C3H3NO Oxazole 116.9 117.3 -0.4
CH3OC2H5 Ethane, methoxy- 107.5 106.1 1.4
CH3OC2H5 Ethane, methoxy- 111.1 112.3 -1.2
CH3OC2H5 Ethane, methoxy- 110.3 110.9 -0.5
HFCO formyl fluoride 127.3 128.2 -0.9
HCO Formyl radical 119.5 125.6 -6.1

PBEPBE/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
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 -6.1
Most positive difference CH3OC2H5 Ethane, methoxy- 1.4