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

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Species Name Experimental Angle Calculated Angle Difference
H2CO Formaldehyde 121.9 123.0 -1.1
C4H10O Ethoxy ethane 110.0 110.7 -0.7
HCOOH Formic acid 124.1 126.7 -2.6
CHONH2 formamide 122.5 123.5 -1.0
C2H4O Ethylene oxide 114.7 115.2 -0.5
HOCH2COOH Hydroxyacetic acid 110.6 112.0 -1.4
CH2CHCHO Acrolein 121.3 122.3 -1.0
CH2CHCHO Acrolein 120.2 122.3 -2.1
C3H6O 2-Propen-1-ol 113.3 112.8 0.5
C3H6O 2-Propen-1-ol 107.3 111.2 -3.9
CH3OCHO methyl formate 109.3 126.8 -17.5
C3H8O2 Methane, dimethoxy- 110.3 106.3 4.0
C4H4O Furan 115.9 116.1 -0.2
CH3OCH3 Dimethyl ether 107.1 106.4 0.7
CH3OCH3 Dimethyl ether 111.0 112.0 -1.0
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 109.7 112.0 -2.3
CH3CH2CHO Propanal 120.5 121.7 -1.2
C4H8O2 Ethyl acetate 108.3 109.1 -0.8
CH2O2 Dioxirane 115.8 116.1 -0.2
C3H3NO Oxazole 117.1 118.1 -1.0
C3H3NO Oxazole 116.9 117.6 -0.7
CH3OC2H5 Ethane, methoxy- 107.5 106.4 1.1
CH3OC2H5 Ethane, methoxy- 111.1 112.0 -1.0
CH3OC2H5 Ethane, methoxy- 110.3 110.7 -0.4
CH3CH(CH3)ONO Isopropyl nitrite 109.5 107.1 2.4
CH3NO3 Methyl nitrate 110.4 111.1 -0.7
CH3NO3 Methyl nitrate 103.4 102.6 0.8
CH3ONO Methyl nitrite 101.8 104.1 -2.3
CH3ONO Methyl nitrite 110.0 110.9 -0.9
HFCO formyl fluoride 127.3 127.9 -0.6
CH3O Methoxy radical 111.3 105.3 6.0
HCO Formyl radical 119.5 126.6 -7.1

mPW1PW91/3-21G 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 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
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart 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 -17.5
Most positive difference CH3O Methoxy radical 6.0