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 | 109.1 | -3.7 |
HCOOH | Formic acid | 106.3 | 107.4 | -1.1 |
HCOOH | Formic acid | 106.3 | 107.5 | -1.2 |
HCOOH | Formic acid | 106.3 | 110.0 | -3.7 |
CH3OH | Methyl alcohol | 108.9 | 108.9 | -0.1 |
CH3OH | Methyl alcohol | 108.9 | 109.0 | -0.1 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.7 | -2.7 |
C3H6O | 2-Propen-1-ol | 107.3 | 108.8 | -1.5 |
C2H2O4 | Oxalic Acid | 104.4 | 109.2 | -4.8 |
B2PLYP=FULL/6-31+G** for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 1 are in the 1 bin. Differences less than -5 are in the -5 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O4 | Oxalic Acid | -4.8 |
Most positive difference | CH3OH | Methyl alcohol | -0.1 |