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 | 107.9 | -2.5 |
HCOOH | Formic acid | 106.3 | 106.3 | -0.0 |
HCOOH | Formic acid | 106.3 | 106.4 | -0.1 |
HCOOH | Formic acid | 106.3 | 109.3 | -3.0 |
CH3OH | Methyl alcohol | 108.9 | 107.6 | 1.3 |
C2H2O4 | Oxalic Acid | 104.4 | 106.5 | -2.1 |
B2PLYP=FULLultrafine/6-31G** for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 2.5 are in the 2.5 bin. Differences less than -3.5 are in the -3.5 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCOOH | Formic acid | -3.0 |
Most positive difference | CH3OH | Methyl alcohol | 1.3 |