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 | 108.0 | -2.6 |
HCOOH | Formic acid | 106.3 | 106.8 | -0.5 |
HCOOH | Formic acid | 106.3 | 106.8 | -0.5 |
HCOOH | Formic acid | 106.3 | 109.3 | -3.0 |
CH3OH | Methyl alcohol | 108.9 | 107.7 | 1.1 |
CH3OH | Methyl alcohol | 108.9 | 107.7 | 1.2 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.9 | -2.9 |
C3H6O | 2-Propen-1-ol | 107.3 | 107.7 | -0.4 |
C2H2O4 | Oxalic Acid | 104.4 | 106.2 | -1.8 |
C2H2O4 | Oxalic Acid | 104.4 | 106.2 | -1.8 |
PBE1PBE/6-311G** 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 | 1.2 |