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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 121.9 122.4 -0.5
C4H10O Ethoxy ethane 110.0 110.3 -0.3
HCOOH Formic acid 124.1 125.7 -1.6
C2H4O Ethylene oxide 114.7 115.4 -0.6
HOCH2COOH Hydroxyacetic acid 110.6 111.7 -1.1
CH2CHCHO Acrolein 121.3 121.6 -0.3
CH2CHCHO Acrolein 120.2 121.6 -1.4
C3H6O 2-Propen-1-ol 113.3 112.1 1.2
C3H6O 2-Propen-1-ol 107.3 110.9 -3.6
CH3OCHO methyl formate 109.3 125.6 -16.3
C3H8O2 Methane, dimethoxy- 110.3 107.0 3.3
CH3OCH3 Dimethyl ether 107.1 107.5 -0.4
CH3OCH3 Dimethyl ether 111.0 111.8 -0.7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 109.7 111.6 -1.9
CH3CH2CHO Propanal 120.5 120.9 -0.4
C4H8O2 Ethyl acetate 108.3 109.2 -0.9
CH2O2 Dioxirane 115.8 116.3 -0.5
C3H3NO Oxazole 117.1 116.1 1.0
C3H3NO Oxazole 116.9 116.4 0.5
CH3OC2H5 Ethane, methoxy- 107.5 107.5 -0.0
CH3OC2H5 Ethane, methoxy- 111.1 111.8 -0.7
CH3OC2H5 Ethane, methoxy- 110.3 110.3 -0.0
CH3CH(CH3)ONO Isopropyl nitrite 109.5 107.1 2.4
CH3NO3 Methyl nitrate 110.4 111.5 -1.1
CH3NO3 Methyl nitrate 103.4 103.3 0.1
CH3ONO Methyl nitrite 101.8 104.5 -2.7
CH3ONO Methyl nitrite 110.0 111.1 -1.2
HFCO formyl fluoride 127.3 127.8 -0.5
CH3O Methoxy radical 111.3 105.0 6.3
HCO Formyl radical 119.5 123.5 -4.0

MP2/cc-pVDZ for aHCO

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


Differences greater than 6 are in the 6 bin. Differences less than -18 are in the -18 bin.

histogram chart 16
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
histogram chart 4 histogram chart 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
-18 -16 -14 -12 -10 -8 -6 -4 -2 0 2 4 6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3OCHO methyl formate -16.3
Most positive difference CH3O Methoxy radical 6.3