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 | 27.0 | 78.4 |
HCOOH | Formic acid | 106.3 | 106.1 | 0.2 |
HCOOH | Formic acid | 106.3 | 106.1 | 0.2 |
HCOOH | Formic acid | 106.3 | 108.9 | -2.6 |
CH3OH | Methyl alcohol | 108.9 | 107.2 | 1.6 |
CH3OH | Methyl alcohol | 108.9 | 107.3 | 1.6 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.6 | -2.6 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 106.4 | -0.9 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 106.1 | -0.9 |
C3H6O | 2-Propen-1-ol | 107.3 | 107.4 | -0.1 |
C2H2O4 | Oxalic Acid | 104.4 | 106.7 | -2.3 |
C3H8O2 | 1,3-Propanediol | 109.0 | 15.9 | 93.1 |
C3H8O2 | 1,3-Propanediol | 97.0 | 78.3 | 18.7 |
CCSD(T)/6-31G* for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 110 are in the 110 bin. Differences less than -10 are in the -10 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-10 | 0 | 10 | 20 | 30 | 40 | 50 | 60 | 70 | 80 | 90 | 100 | 110 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCOOH | Formic acid | -2.6 |
Most positive difference | C3H8O2 | 1,3-Propanediol | 93.1 |