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 | 107.1 | -1.7 |
HCOOH | Formic acid | 106.3 | 108.3 | -2.0 |
HCOOH | Formic acid | 106.3 | 108.4 | -2.1 |
HCOOH | Formic acid | 106.3 | 110.4 | -4.1 |
CH3OH | Methyl alcohol | 108.9 | 106.5 | 2.4 |
CH3OH | Methyl alcohol | 108.9 | 106.5 | 2.4 |
C3H6O | 2-Propen-1-ol | 107.3 | 106.7 | 0.6 |
C2H2O4 | Oxalic Acid | 104.4 | 105.9 | -1.5 |
TPSSh/3-21G for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 7 are in the 7 bin. Differences less than -5 are in the -5 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCOOH | Formic acid | -4.1 |
Most positive difference | CH3OH | Methyl alcohol | 2.4 |