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 | 107.8 | -2.4 |
HCOOH | Formic acid | 106.3 | 108.8 | -2.5 |
HCOOH | Formic acid | 106.3 | 108.8 | -2.5 |
HCOOH | Formic acid | 106.3 | 110.9 | -4.6 |
CH3OH | Methyl alcohol | 108.9 | 107.2 | 1.7 |
CH3OH | Methyl alcohol | 108.9 | 107.2 | 1.7 |
CF3COOH | trifluoroacetic acid | 107.0 | 108.0 | -1.0 |
C3H6O | 2-Propen-1-ol | 107.3 | 107.4 | -0.1 |
C2H2O4 | Oxalic Acid | 104.4 | 111.3 | -6.9 |
B2PLYP=FULL/3-21G for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 5 are in the 5 bin. Differences less than -7 are in the -7 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O4 | Oxalic Acid | -6.9 |
Most positive difference | CH3OH | Methyl alcohol | 1.7 |