IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3CH2OH | Ethanol | 105.4 | 110.9 | -5.5 |
HCOOH | Formic acid | 106.3 | 112.0 | -5.7 |
HCOOH | Formic acid | 106.3 | 111.9 | -5.6 |
HCOOH | Formic acid | 106.3 | 113.7 | -7.4 |
CH3OH | Methyl alcohol | 108.9 | 110.6 | -1.7 |
C2H2O4 | Oxalic Acid | 104.4 | 111.9 | -7.5 |
wB97X-D/6-31G for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 4 are in the 4 bin. Differences less than -8 are in the -8 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-8 | -7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O4 | Oxalic Acid | -7.5 |
Most positive difference | CH3OH | Methyl alcohol | -1.7 |