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 | 124.0 | 0.9 |
HCOOH | Formic acid | 124.9 | 124.0 | 0.9 |
HCOOH | Formic acid | 124.9 | 121.5 | 3.4 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 112.4 | -0.4 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C4H8O2 | Ethyl acetate | 124.0 | 123.8 | 0.2 |
C2H2O4 | Oxalic Acid | 125.0 | 129.6 | -4.6 |
C3H2O3 | vinylene carbonate | 108.8 | 109.2 | -0.4 |
CHOOCHO | diformyl ether | 126.1 | 120.8 | 5.3 |
C2H4O4 | Formic acid dimer | 126.2 | 128.9 | -2.7 |
B2PLYP=FULLultrafine/STO-3G for aOCO
Histogram of angle differences (in degrees) vs number of species
Differences greater than 7 are in the 7 bin. Differences less than -5 are in the -5 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O4 | Oxalic Acid | -4.6 |
Most positive difference | CHOOCHO | diformyl ether | 5.3 |