IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
HCOOH | Formic acid | 106.3 | 106.2 | 0.1 |
HCOOH | Formic acid | 106.3 | 109.0 | -2.7 |
CH3OH | Methyl alcohol | 108.9 | 107.4 | 1.5 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.5 | -2.5 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 101.6 | 3.9 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 99.8 | 5.4 |
C2H2O4 | Oxalic Acid | 104.4 | 100.2 | 4.2 |
CCSD(T)=FULL/6-31G* 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 | HCOOH | Formic acid | -2.7 |
Most positive difference | HOCH2COOH | Hydroxyacetic acid | 5.4 |