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 | 125.1 | -0.2 |
HCOOH | Formic acid | 124.9 | 125.1 | -0.2 |
HCOOH | Formic acid | 124.9 | 122.2 | 2.7 |
CH3COOH | Acetic acid | 123.0 | 122.5 | 0.5 |
CH3OCHO | methyl formate | 125.9 | 125.0 | 0.9 |
C4H2O3 | Maleic Anhydride | 122.6 | 122.6 | 0.0 |
C3H8O2 | Methane, dimethoxy- | 114.3 | 113.2 | 1.1 |
C3H8O2 | Methane, dimethoxy- | 114.3 | 105.1 | 9.2 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 111.9 | 0.1 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 111.9 | 0.1 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C4H8O2 | Ethyl acetate | 124.0 | 122.8 | 1.2 |
C2H2O4 | Oxalic Acid | 125.0 | 126.6 | -1.6 |
C2H2O4 | Oxalic Acid | 125.0 | 126.6 | -1.6 |
CH2O2 | Dioxirane | 66.2 | 65.1 | 1.1 |
C4H8O2 | 1,3-Dioxane | 115.0 | 113.3 | 1.7 |
C3H2O3 | vinylene carbonate | 108.8 | 106.9 | 1.9 |
CHOOCHO | diformyl ether | 126.1 | 122.0 | 4.1 |
HOCO+ | Hydrocarboxyl cation | 174.4 | 173.5 | 0.9 |
C2H4O4 | Formic acid dimer | 126.2 | 126.1 | 0.1 |
B3PW91/3-21G* for aOCO
Histogram of angle differences (in degrees) vs number of species
Differences greater than 10 are in the 10 bin. Differences less than -2 are in the -2 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O4 | Oxalic Acid | -1.6 |
Most positive difference | C3H8O2 | Methane, dimethoxy- | 9.2 |