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 | 101.1 | 5.2 |
HCOOH | Formic acid | 106.3 | 101.0 | 5.3 |
HCOOH | Formic acid | 106.3 | 102.7 | 3.6 |
CH3OH | Methyl alcohol | 108.9 | 100.5 | 8.4 |
CH3OH | Methyl alcohol | 108.9 | 100.5 | 8.4 |
CF3COOH | trifluoroacetic acid | 107.0 | 107.5 | -0.5 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 101.7 | 3.8 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 96.4 | 8.8 |
C3H6O | 2-Propen-1-ol | 107.3 | 100.0 | 7.3 |
C2H2O4 | Oxalic Acid | 104.4 | 88.8 | 15.6 |
C2H2O4 | Oxalic Acid | 104.4 | 88.9 | 15.5 |
C3H8O2 | 1,3-Propanediol | 109.0 | 98.8 | 10.2 |
C3H8O2 | 1,3-Propanediol | 97.0 | 102.2 | -5.2 |
CH2CHOH | ethenol | 108.3 | 102.2 | 6.1 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 111.1 | 8.3 |
PBEPBE/STO-3G for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 18 are in the 18 bin. Differences less than -6 are in the -6 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H8O2 | 1,3-Propanediol | -5.2 |
Most positive difference | C2H2O4 | Oxalic Acid | 15.6 |