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 121.9 121.9 -0.0
HCOOH Formic acid 124.1 125.3 -1.2
C2H4O Ethylene oxide 114.7 115.1 -0.4
HOCH2COOH Hydroxyacetic acid 110.6 110.8 -0.2
CH2CHCHO Acrolein 121.3 120.9 0.4
CH2CHCHO Acrolein 120.2 120.9 -0.7
C3H6O 2-Propen-1-ol 113.3 111.4 1.9
C3H6O 2-Propen-1-ol 107.3 110.4 -3.1
CH3OCHO methyl formate 109.3 124.9 -15.6
CH3OCH3 Dimethyl ether 107.1 107.2 -0.1
CH3OCH3 Dimethyl ether 111.0 111.5 -0.5
CH3CH2CHO Propanal 120.5 120.1 0.4
C4H8O2 Ethyl acetate 108.3 109.0 -0.7
CH2O2 Dioxirane 115.8 116.1 -0.3
C3H3NO Oxazole 117.1 116.3 0.8
C3H3NO Oxazole 116.9 116.5 0.4
CH3OC2H5 Ethane, methoxy- 107.5 107.2 0.3
CH3OC2H5 Ethane, methoxy- 111.1 111.5 -0.4
CH3OC2H5 Ethane, methoxy- 110.3 110.0 0.3
CH3ONO Methyl nitrite 101.8 104.2 -2.4
CH3ONO Methyl nitrite 110.0 110.8 -0.9
HFCO formyl fluoride 127.3 127.5 -0.2
CH3O Methoxy radical 111.3 105.2 6.1
HCO Formyl radical 119.5 123.9 -4.4

QCISD/6-311G* for aHCO

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


Differences greater than 8 are in the 8 bin. Differences less than -16 are in the -16 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 histogram chart histogram chart
-16 -14 -12 -10 -8 -6 -4 -2 0 2 4 6 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3OCHO methyl formate -15.6
Most positive difference CH3O Methoxy radical 6.1