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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 121.9 122.1 -0.2
C4H10O Ethoxy ethane 110.0 110.0 0.0
HCOOH Formic acid 124.1 125.2 -1.1
C2H4O Ethylene oxide 114.7 115.4 -0.6
HOCH2COOH Hydroxyacetic acid 110.6 111.3 -0.7
CH2CHCHO Acrolein 121.3 121.1 0.2
CH2CHCHO Acrolein 120.2 121.1 -0.9
C3H6O 2-Propen-1-ol 113.3 111.5 1.8
C3H6O 2-Propen-1-ol 107.3 110.3 -3.0
CH3OCHO methyl formate 109.3 125.0 -15.7
C3H8O2 Methane, dimethoxy- 110.3 107.1 3.2
C4H4O Furan 115.9 116.0 -0.1
CH3OCH3 Dimethyl ether 107.1 107.6 -0.5
CH3OCH3 Dimethyl ether 111.0 111.7 -0.7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 109.7 111.7 -2.0
CH3CH2CHO Propanal 120.5 120.3 0.2
C4H8O2 Ethyl acetate 108.3 108.8 -0.5
CH2O2 Dioxirane 115.8 116.3 -0.5
C3H3NO Oxazole 117.1 116.7 0.4
C3H3NO Oxazole 116.9 116.7 0.2
CH3OC2H5 Ethane, methoxy- 107.5 107.6 -0.2
CH3OC2H5 Ethane, methoxy- 111.1 111.7 -0.7
CH3OC2H5 Ethane, methoxy- 110.3 109.9 0.4
CH3CH(CH3)ONO Isopropyl nitrite 109.5 106.6 2.9
CH3NO3 Methyl nitrate 110.4 111.2 -0.8
CH3NO3 Methyl nitrate 103.4 103.6 -0.2
CH3ONO Methyl nitrite 101.8 104.8 -3.0
CH3ONO Methyl nitrite 110.0 110.9 -0.9
HFCO formyl fluoride 127.3 127.8 -0.5
CH3O Methoxy radical 111.3 105.4 5.9
HCO Formyl radical 119.5 124.5 -5.0

B3PW91/cc-pVTZ 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 25
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart
histogram chart 0 histogram chart histogram chart 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 -15.7
Most positive difference CH3O Methoxy radical 5.9