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 121.9 123.4 -1.5
C4H10O Ethoxy ethane 110.0 110.9 -0.9
HCOOH Formic acid 124.1 127.1 -3.0
CHONH2 formamide 122.5 124.0 -1.5
C2H4O Ethylene oxide 114.7 115.9 -1.2
HOCH2COOH Hydroxyacetic acid 110.6 113.5 -2.9
CH2CHCHO Acrolein 121.3 123.0 -1.7
CH2CHCHO Acrolein 120.2 123.0 -2.8
C3H6O 2-Propen-1-ol 113.3 114.2 -0.9
C3H6O 2-Propen-1-ol 107.3 112.2 -4.9
CH3OCHO methyl formate 109.3 126.8 -17.5
C3H8O2 Methane, dimethoxy- 110.3 107.0 3.3
C4H4O Furan 115.9 116.2 -0.3
CH3OCH3 Dimethyl ether 107.1 107.0 0.1
CH3OCH3 Dimethyl ether 111.0 112.3 -1.3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 109.7 112.6 -2.9
CH3CH2CHO Propanal 120.5 122.3 -1.8
CH2O2 Dioxirane 115.8 116.4 -0.5
C3H3NO Oxazole 117.1 117.8 -0.7
C3H3NO Oxazole 116.9 117.4 -0.5

SVWN/3-21G* 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 10
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
-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 -17.5
Most positive difference C3H8O2 Methane, dimethoxy- 3.3