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 | 125.7 | -0.8 |
HCOOH | Formic acid | 124.9 | 125.2 | -0.3 |
HCOOH | Formic acid | 124.9 | 122.5 | 2.4 |
CH3COOH | Acetic acid | 123.0 | 122.3 | 0.7 |
CH3OCHO | methyl formate | 125.9 | 126.3 | -0.4 |
C4H2O3 | Maleic Anhydride | 122.6 | 123.2 | -0.6 |
C3H8O2 | Methane, dimethoxy- | 114.3 | 114.6 | -0.3 |
C3H8O2 | Methane, dimethoxy- | 114.3 | 106.6 | 7.7 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 119.1 | -7.1 |
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 | 125.0 | -0.0 |
CH2O2 | Dioxirane | 66.2 | 64.9 | 1.3 |
C4H8O2 | 1,3-Dioxane | 115.0 | 112.7 | 2.3 |
C3H2O3 | vinylene carbonate | 108.8 | 107.6 | 1.2 |
CHOOCHO | diformyl ether | 126.1 | 121.7 | 4.4 |
HOCO+ | Hydrocarboxyl cation | 174.4 | 132.0 | 42.4 |
C2H4O4 | Formic acid dimer | 126.2 | 125.9 | 0.3 |
B3LYP/Def2TZVPP for aOCO
Histogram of angle differences (in degrees) vs number of species
Differences greater than 50 are in the 50 bin. Differences less than -10 are in the -10 bin.
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | 45 | 50 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H6O3 | 1,3,5-Trioxane | -7.1 |
Most positive difference | HOCO+ | Hydrocarboxyl cation | 42.4 |