IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
HCOOH | Formic acid | 124.9 | 124.7 | 0.2 |
HCOOH | Formic acid | 124.9 | 124.7 | 0.2 |
HCOOH | Formic acid | 124.9 | 124.7 | 0.2 |
HCOOH | Formic acid | 124.9 | 122.9 | 2.0 |
CH3COOH | Acetic acid | 123.0 | 122.1 | 0.9 |
CH3OCHO | methyl formate | 125.9 | 125.7 | 0.2 |
C4H2O3 | Maleic Anhydride | 122.6 | 123.1 | -0.5 |
C3H8O2 | Methane, dimethoxy- | 114.3 | 113.5 | 0.8 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 111.1 | 0.9 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 111.1 | 0.9 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C4H8O2 | Ethyl acetate | 124.0 | 123.5 | 0.5 |
C2H2O4 | Oxalic Acid | 125.0 | 125.4 | -0.4 |
C2H2O4 | Oxalic Acid | 125.0 | 125.3 | -0.3 |
CH2O2 | Dioxirane | 66.2 | 63.9 | 2.3 |
C4H8O2 | 1,3-Dioxane | 115.0 | 112.6 | 2.4 |
C3H2O3 | vinylene carbonate | 108.8 | 108.7 | 0.1 |
CHOOCHO | diformyl ether | 126.1 | 121.8 | 4.3 |
HOCO+ | Hydrocarboxyl cation | 174.4 | 175.9 | -1.5 |
C2H4O4 | Formic acid dimer | 126.2 | 125.7 | 0.5 |
HF/CEP-31G* for aOCO
Histogram of angle differences (in degrees) vs number of species
Differences greater than 4.5 are in the 4.5 bin. Differences less than -1.5 are in the -1.5 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HOCO+ | Hydrocarboxyl cation | -1.5 |
Most positive difference | CHOOCHO | diformyl ether | 4.3 |