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 | 101.9 | 3.5 |
HCOOH | Formic acid | 106.3 | 102.6 | 3.7 |
HCOOH | Formic acid | 106.3 | 102.6 | 3.7 |
HCOOH | Formic acid | 106.3 | 104.1 | 2.2 |
CH3OH | Methyl alcohol | 108.9 | 101.8 | 7.1 |
CH3OH | Methyl alcohol | 108.9 | 101.8 | 7.1 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.1 | -2.1 |
C3H6O | 2-Propen-1-ol | 107.3 | 101.6 | 5.7 |
C2H2O4 | Oxalic Acid | 104.4 | 99.2 | 5.2 |
C2H2O4 | Oxalic Acid | 104.4 | 99.2 | 5.2 |
M06-2X/STO-3G for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 9 are in the 9 bin. Differences less than -3 are in the -3 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF3COOH | trifluoroacetic acid | -2.1 |
Most positive difference | CH3OH | Methyl alcohol | 7.1 |