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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
C4H10O Ethoxy ethane 110.0 110.9 -0.9
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
CH3OCHO methyl formate 109.3 127.6 -18.3
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
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 109.7 112.2 -2.5
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
CH3CH(CH3)ONO Isopropyl nitrite 109.5 107.1 2.4
CH3NO3 Methyl nitrate 110.4 111.6 -1.2
CH3NO3 Methyl nitrate 103.4 102.6 0.8
CH3ONO Methyl nitrite 101.8 104.4 -2.6
CH3ONO Methyl nitrite 110.0 111.0 -1.1
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 4 are in the 4 bin. Differences less than -20 are in the -20 bin.

histogram chart 12
histogram chart 10 histogram chart histogram chart
histogram chart 8 histogram chart 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
-20 -18 -16 -14 -12 -10 -8 -6 -4 -2 0 2 4
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3OCHO methyl formate -18.3
Most positive difference CH3CH(CH3)ONO Isopropyl nitrite 2.4