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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
H2CO Formaldehyde 121.9 121.9 0.0
C4H10O Ethoxy ethane 110.0 109.8 0.2
HCOOH Formic acid 124.1 125.1 -1.0
CHONH2 formamide 122.5 122.6 -0.1
C2H4O Ethylene oxide 114.7 115.2 -0.5
HOCH2COOH Hydroxyacetic acid 110.6 111.0 -0.4
CH2CHCHO Acrolein 121.3 120.8 0.5
CH2CHCHO Acrolein 120.2 120.8 -0.6
C3H6O 2-Propen-1-ol 113.3 111.4 1.9
C3H6O 2-Propen-1-ol 107.3 110.2 -2.9
CH3OCHO methyl formate 109.3 125.0 -15.7
C4H4O Furan 115.9 115.9 0.0
CH3OCH3 Dimethyl ether 107.1 107.4 -0.3
CH3OCH3 Dimethyl ether 111.0 111.5 -0.5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 109.7 111.5 -1.8
CH3CH2CHO Propanal 120.5 120.1 0.4
C4H8O2 Ethyl acetate 108.3 108.6 -0.3
CH2O2 Dioxirane 115.8 116.2 -0.4
C3H3NO Oxazole 117.1 116.6 0.5
C3H3NO Oxazole 116.9 116.7 0.2
CH3OC2H5 Ethane, methoxy- 107.5 107.5 -0.0
CH3OC2H5 Ethane, methoxy- 111.1 111.5 -0.5
CH3OC2H5 Ethane, methoxy- 110.3 109.8 0.5
CH3CH(CH3)ONO Isopropyl nitrite 109.5 106.4 3.1
CH3NO3 Methyl nitrate 110.4 110.9 -0.5
CH3NO3 Methyl nitrate 103.4 103.2 0.2
CH3ONO Methyl nitrite 101.8 104.5 -2.7
CH3ONO Methyl nitrite 110.0 110.5 -0.6
HFCO formyl fluoride 127.3 128.0 -0.7
HCO Formyl radical 119.5 124.0 -4.5

B1B95/6-31+G** 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
-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 CH3CH(CH3)ONO Isopropyl nitrite 3.1