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 121.9 122.1 -0.2
C4H10O Ethoxy ethane 110.0 108.8 1.2
HCOOH Formic acid 124.1 125.3 -1.2
CHONH2 formamide 122.5 122.9 -0.4
C2H4O Ethylene oxide 114.7 115.1 -0.4
HOCH2COOH Hydroxyacetic acid 110.6 111.6 -1.0
CH2CHCHO Acrolein 121.3 121.1 0.2
CH2CHCHO Acrolein 120.2 121.1 -0.9
C3H6O 2-Propen-1-ol 113.3 111.4 1.9
C3H6O 2-Propen-1-ol 107.3 110.2 -2.9
CH3OCHO methyl formate 109.3 124.8 -15.5
C3H8O2 Methane, dimethoxy- 110.3 107.0 3.3
CH3OCH3 Dimethyl ether 107.1 107.5 -0.3
CH3OCH3 Dimethyl ether 111.0 111.5 -0.5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 109.7 111.4 -1.7
CH3CH2CHO Propanal 120.5 119.8 0.7
C4H8O2 Ethyl acetate 108.3 108.8 -0.5
CH2O2 Dioxirane 115.8 116.4 -0.6
C3H3NO Oxazole 117.1 116.6 0.5
C3H3NO Oxazole 116.9 116.7 0.2
CH3OC2H5 Ethane, methoxy- 107.5 107.5 -0.1
CH3OC2H5 Ethane, methoxy- 111.1 111.4 -0.3
CH3OC2H5 Ethane, methoxy- 110.3 109.8 0.5
CH3CH(CH3)ONO Isopropyl nitrite 109.5 106.8 2.7
CH3NO3 Methyl nitrate 110.4 110.8 -0.4
CH3NO3 Methyl nitrate 103.4 104.4 -1.0
CH3ONO Methyl nitrite 101.8 104.7 -2.9
CH3ONO Methyl nitrite 110.0 110.8 -0.9
HFCO formyl fluoride 127.3 128.1 -0.8
CH3O Methoxy radical 111.3 105.1 6.2
HCO Formyl radical 119.5 124.3 -4.8

B2PLYP/cc-pVTZ 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 20
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart
histogram chart 0 histogram chart histogram chart 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 -15.5
Most positive difference CH3O Methoxy radical 6.2