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 121.9 122.3 -0.4
HCOOH Formic acid 124.1 125.4 -1.3
CHONH2 formamide 122.5 123.3 -0.8
C2H4O Ethylene oxide 114.7 115.2 -0.5
HOCH2COOH Hydroxyacetic acid 110.6 111.5 -0.9
CH2CHCHO Acrolein 121.3 121.4 -0.1
CH2CHCHO Acrolein 120.2 121.4 -1.2
C3H6O 2-Propen-1-ol 113.3 50.3 63.0
C3H6O 2-Propen-1-ol 107.3 57.0 50.3
CH3OCHO methyl formate 109.3 125.1 -15.8
CH3OCH3 Dimethyl ether 107.1 107.5 -0.4
CH3OCH3 Dimethyl ether 111.0 111.7 -0.7
CH3CH2CHO Propanal 120.5 120.3 0.2
C4H8O2 Ethyl acetate 108.3 109.1 -0.8
CH2O2 Dioxirane 115.8 116.4 -0.6
C3H3NO Oxazole 117.1 115.9 1.2
C3H3NO Oxazole 116.9 116.1 0.8
CH3ONO Methyl nitrite 101.8 104.4 -2.6
CH3ONO Methyl nitrite 110.0 110.9 -1.0
HFCO formyl fluoride 127.3 127.8 -0.5
HCO Formyl radical 119.5 123.9 -4.4

MP2=FULL/6-31G(2df,p) for aHCO

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


Differences greater than 100 are in the 100 bin. Differences less than -20 are in the -20 bin.

histogram chart 18
histogram chart 16 histogram chart
histogram chart 14 histogram chart
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-20 -10 0 10 20 30 40 50 60 70 80 90 100
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3OCHO methyl formate -15.8
Most positive difference C3H6O 2-Propen-1-ol 63.0