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 | 125.0 | -0.1 |
HCOOH | Formic acid | 124.9 | 125.0 | -0.1 |
HCOOH | Formic acid | 124.9 | 122.4 | 2.5 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 111.4 | 0.6 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C4H8O2 | Ethyl acetate | 124.0 | 123.6 | 0.4 |
C2H2O4 | Oxalic Acid | 125.0 | 125.4 | -0.4 |
CH2O2 | Dioxirane | 66.2 | 67.0 | -0.8 |
C3H2O3 | vinylene carbonate | 108.8 | 108.2 | 0.6 |
CHOOCHO | diformyl ether | 126.1 | 121.4 | 4.7 |
HOCO+ | Hydrocarboxyl cation | 174.4 | 173.6 | 0.8 |
QCISD(T)/6-31G* for aOCO
Histogram of angle differences (in degrees) vs number of species
Differences greater than 5 are in the 5 bin. Differences less than -1 are in the -1 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2O2 | Dioxirane | -0.8 |
Most positive difference | CHOOCHO | diformyl ether | 4.7 |