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 | 121.9 | 3.0 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 111.8 | 0.2 |
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 |
C3H2O3 | vinylene carbonate | 108.8 | 107.0 | 1.8 |
CHOOCHO | diformyl ether | 126.1 | 121.7 | 4.4 |
C2H4O4 | Formic acid dimer | 126.2 | 127.6 | -1.4 |
TPSSh/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 | -1.8 |
Most positive difference | CHOOCHO | diformyl ether | 4.4 |