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 121.9 122.1 -0.2
HCOOH Formic acid 124.1 124.8 -0.7
C2H4O Ethylene oxide 114.7 115.3 -0.6
CH2CHCHO Acrolein 121.3 120.9 0.4
CH2CHCHO Acrolein 120.2 120.9 -0.7
C3H6O 2-Propen-1-ol 113.3 111.5 1.8
C3H6O 2-Propen-1-ol 107.3 110.5 -3.2
CH3OCHO methyl formate 109.3 124.6 -15.3
CH3OCH3 Dimethyl ether 107.1 107.1 -0.0
CH3OCH3 Dimethyl ether 111.0 111.8 -0.8
CH3CH2CHO Propanal 120.5 119.7 0.8
CH2O2 Dioxirane 115.8 116.5 -0.7
C3H3NO Oxazole 117.1 116.5 0.6
C3H3NO Oxazole 116.9 116.6 0.3
CH3OC2H5 Ethane, methoxy- 107.5 106.8 0.7
CH3OC2H5 Ethane, methoxy- 111.1 112.0 -1.0
CH3OC2H5 Ethane, methoxy- 110.3 110.9 -0.6
CH3ONO Methyl nitrite 101.8 104.2 -2.4
CH3ONO Methyl nitrite 110.0 110.9 -1.0
HFCO formyl fluoride 127.3 127.4 -0.1
HCO Formyl radical 119.5 124.4 -4.9

CCSD=FULL/6-31G* 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 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 2 histogram chart
histogram chart 0 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 -15.3
Most positive difference C3H6O 2-Propen-1-ol 1.8