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

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
H2CO Formaldehyde 121.9 122.0 -0.1
C4H10O Ethoxy ethane 110.0 110.0 0.0
HCOOH Formic acid 124.1 124.5 -0.4
CHONH2 formamide 122.5 122.1 0.4
C2H4O Ethylene oxide 114.7 115.2 -0.5
CH2CHCHO Acrolein 121.3 120.9 0.4
CH2CHCHO Acrolein 120.2 120.9 -0.7
CH3OCHO methyl formate 109.3 124.0 -14.7
C3H8O2 Methane, dimethoxy- 110.3 107.4 2.9
C4H4O Furan 115.9 116.5 -0.6
CH3OCH3 Dimethyl ether 107.1 107.9 -0.8
CH3OCH3 Dimethyl ether 111.0 111.4 -0.4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 109.7 111.2 -1.5
CH3CH2CHO Propanal 120.5 120.1 0.4
C4H8O2 Ethyl acetate 108.3 109.0 -0.7
CH2O2 Dioxirane 115.8 116.5 -0.7
CH3CH(CH3)ONO Isopropyl nitrite 109.5 107.4 2.1
CH3NO3 Methyl nitrate 110.4 110.6 -0.2
CH3NO3 Methyl nitrate 103.4 103.4 -0.0
CH3ONO Methyl nitrite 101.8 104.6 -2.8
CH3ONO Methyl nitrite 110.0 110.8 -0.9
HFCO formyl fluoride 127.3 127.0 0.3
CH3O Methoxy radical 111.3 106.2 5.1
HCO Formyl radical 119.5 126.9 -7.4

HF/6-311+G(3df,2p) 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 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 4 histogram chart
histogram chart 2 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 -14.7
Most positive difference CH3O Methoxy radical 5.1