return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
HCOOH Formic acid 124.1 126.3 -2.2
CHONH2 formamide 122.5 122.9 -0.4
C2H4O Ethylene oxide 114.7 115.1 -0.4
HOCH2COOH Hydroxyacetic acid 110.6 111.2 -0.6
CH2CHCHO Acrolein 121.3 121.8 -0.5
CH2CHCHO Acrolein 120.2 121.8 -1.6
C3H6O 2-Propen-1-ol 113.3 112.1 1.2
C3H6O 2-Propen-1-ol 107.3 110.9 -3.6
CH3OCH3 Dimethyl ether 107.1 106.3 0.8
CH3OCH3 Dimethyl ether 111.0 111.7 -0.7
CH3CH2CHO Propanal 120.5 121.3 -0.8
C4H8O2 Ethyl acetate 108.3 109.3 -1.0
CH2O2 Dioxirane 115.8 116.0 -0.2
C3H3NO Oxazole 117.1 118.5 -1.4
C3H3NO Oxazole 116.9 117.8 -0.9
CH3OC2H5 Ethane, methoxy- 107.5 106.4 1.1
CH3OC2H5 Ethane, methoxy- 111.1 111.7 -0.6
CH3OC2H5 Ethane, methoxy- 110.3 110.5 -0.2
CH3ONO Methyl nitrite 101.8 103.8 -2.0
CH3ONO Methyl nitrite 110.0 110.9 -1.0
HFCO formyl fluoride 127.3 127.7 -0.4
HCO Formyl radical 119.5 127.0 -7.5

CISD/3-21G for aHCO

Histogram of angle differences (in degrees) vs number of species


Differences greater than 4 are in the 4 bin. Differences less than -8 are in the -8 bin.

histogram chart 10
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 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-8 -7 -6 -5 -4 -3 -2 -1 0 1 2 3 4
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HCO Formyl radical -7.5
Most positive difference C3H6O 2-Propen-1-ol 1.2