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 | 109.5 | -4.1 |
HCOOH | Formic acid | 106.3 | 107.8 | -1.5 |
HCOOH | Formic acid | 106.3 | 107.9 | -1.6 |
HCOOH | Formic acid | 106.3 | 110.7 | -4.4 |
CH3OH | Methyl alcohol | 108.9 | 109.3 | -0.5 |
CH3OH | Methyl alcohol | 108.9 | 109.3 | -0.4 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.7 | -2.7 |
C3H6O | 2-Propen-1-ol | 107.3 | 109.3 | -2.0 |
C2H2O4 | Oxalic Acid | 104.4 | 108.5 | -4.1 |
C2H2O4 | Oxalic Acid | 104.4 | 108.5 | -4.1 |
M06-2X/6-31+G** for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 1.5 are in the 1.5 bin. Differences less than -4.5 are in the -4.5 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCOOH | Formic acid | -4.4 |
Most positive difference | CH3OH | Methyl alcohol | -0.4 |