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 121.9 122.3 -0.4
C4H10O Ethoxy ethane 110.0 109.9 0.1
HCOOH Formic acid 124.1 125.7 -1.6
CHONH2 formamide 122.5 123.3 -0.8
C2H4O Ethylene oxide 114.7 115.7 -1.0
HOCH2COOH Hydroxyacetic acid 110.6 112.5 -1.9
CH2CHCHO Acrolein 121.3 121.7 -0.4
CH2CHCHO Acrolein 120.2 121.7 -1.5
C3H6O 2-Propen-1-ol 113.3 112.6 0.7
C3H6O 2-Propen-1-ol 107.3 111.1 -3.8
CH3OCHO methyl formate 109.3 126.0 -16.7
C4H4O Furan 115.9 115.9 0.0
CH3OCH3 Dimethyl ether 107.1 108.1 -1.0
CH3OCH3 Dimethyl ether 111.0 111.7 -0.7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 109.7 112.0 -2.3
CH3CH2CHO Propanal 120.5 120.8 -0.3
C4H8O2 Ethyl acetate 108.3 108.7 -0.4
CH2O2 Dioxirane 115.8 116.3 -0.5
C3H3NO Oxazole 117.1 116.5 0.6
C3H3NO Oxazole 116.9 116.4 0.5
CH3OC2H5 Ethane, methoxy- 107.5 108.1 -0.6
CH3OC2H5 Ethane, methoxy- 111.1 111.7 -0.7
CH3OC2H5 Ethane, methoxy- 110.3 109.9 0.4
HCO Formyl radical 119.5 123.4 -3.9

SVWN/6-311G** 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 16
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
histogram chart 2 histogram chart histogram chart
histogram chart 0 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 -16.7
Most positive difference C3H6O 2-Propen-1-ol 0.7