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 | 101.5 | 3.9 |
HCOOH | Formic acid | 106.3 | 102.1 | 4.2 |
HCOOH | Formic acid | 106.3 | 102.1 | 4.2 |
HCOOH | Formic acid | 106.3 | 103.5 | 2.8 |
CH3OH | Methyl alcohol | 108.9 | 101.4 | 7.4 |
CH3OH | Methyl alcohol | 108.9 | 101.4 | 7.4 |
CF3COOH | trifluoroacetic acid | 107.0 | 108.5 | -1.5 |
C3H6O | 2-Propen-1-ol | 107.3 | 101.2 | 6.1 |
C2H2O4 | Oxalic Acid | 104.4 | 98.1 | 6.3 |
B2PLYP/STO-3G for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 10 are in the 10 bin. Differences less than -2 are in the -2 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF3COOH | trifluoroacetic acid | -1.5 |
Most positive difference | CH3OH | Methyl alcohol | 7.4 |