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 | 108.1 | -2.7 |
HCOOH | Formic acid | 106.3 | 106.6 | -0.3 |
HCOOH | Formic acid | 106.3 | 108.9 | -2.6 |
CH3OH | Methyl alcohol | 108.9 | 107.8 | 1.0 |
PBEPBEultrafine/Def2TZVPP for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 3 are in the 3 bin. Differences less than -3 are in the -3 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2OH | Ethanol | -2.7 |
Most positive difference | CH3OH | Methyl alcohol | 1.0 |