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
H2CO Formaldehyde 121.9 122.2 -0.3
HCOOH Formic acid 124.1 125.5 -1.4
C2H4O Ethylene oxide 114.7 115.4 -0.7
HOCH2COOH Hydroxyacetic acid 110.6 111.2 -0.6
CH2CHCHO Acrolein 121.3 121.2 0.1
CH2CHCHO Acrolein 120.2 121.2 -1.0
C3H6O 2-Propen-1-ol 113.3 111.6 1.7
C3H6O 2-Propen-1-ol 107.3 110.3 -3.0
C3H8O2 Methane, dimethoxy- 110.3 106.9 3.4
C4H4O Furan 115.9 115.8 0.1
CH3OCH3 Dimethyl ether 107.1 107.3 -0.2
CH3OCH3 Dimethyl ether 111.0 111.7 -0.7
CH3CH2CHO Propanal 120.5 120.5 0.0
C4H8O2 Ethyl acetate 108.3 108.8 -0.5
CH2O2 Dioxirane 115.8 116.3 -0.4
C3H3NO Oxazole 117.1 116.7 0.4
C3H3NO Oxazole 116.9 116.7 0.2
CH3OC2H5 Ethane, methoxy- 107.5 107.4 0.1
CH3OC2H5 Ethane, methoxy- 111.1 111.7 -0.7
CH3OC2H5 Ethane, methoxy- 110.3 110.0 0.3
HFCO formyl fluoride 127.3 128.2 -0.9
HCO Formyl radical 119.5 124.0 -4.5

B3LYP/6-311G** for aHCO

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


Differences greater than 7 are in the 7 bin. Differences less than -5 are in the -5 bin.

histogram chart 12
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
-5 -4 -3 -2 -1 0 1 2 3 4 5 6 7
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HCO Formyl radical -4.5
Most positive difference C3H8O2 Methane, dimethoxy- 3.4