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 | 125.0 | -0.1 |
HCOOH | Formic acid | 124.9 | 122.3 | 2.6 |
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 | 122.7 | 1.3 |
C2H2O4 | Oxalic Acid | 125.0 | 126.8 | -1.8 |
C2H2O4 | Oxalic Acid | 125.0 | 126.8 | -1.8 |
C3H2O3 | vinylene carbonate | 108.8 | 106.9 | 1.9 |
CHOOCHO | diformyl ether | 126.1 | 122.0 | 4.1 |
C2H4O4 | Formic acid dimer | 126.2 | 126.6 | -0.4 |
PBE1PBE/3-21G for aOCO
Histogram of angle differences (in degrees) vs number of species
Differences greater than 4 are in the 4 bin. Differences less than -2 are in the -2 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O4 | Oxalic Acid | -1.8 |
Most positive difference | CHOOCHO | diformyl ether | 4.1 |