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 | 100.4 | 5.0 |
HCOOH | Formic acid | 106.3 | 101.2 | 5.1 |
HCOOH | Formic acid | 106.3 | 101.2 | 5.1 |
HCOOH | Formic acid | 106.3 | 102.7 | 3.6 |
CH3OH | Methyl alcohol | 108.9 | 100.5 | 8.4 |
B97D3/STO-3G for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 11 are in the 11 bin. Differences less than -1 are in the -1 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCOOH | Formic acid | 3.6 |
Most positive difference | CH3OH | Methyl alcohol | 8.4 |