IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
H2NCH2COOH | Glycine | 110.5 | 101.1 | 9.4 |
C3H8O2 | Propylene glycol | 108.0 | 96.4 | 11.6 |
CH3CH2OH | Ethanol | 105.4 | 100.5 | 4.9 |
CH3CH2OH | Ethanol | 105.4 | 100.5 | 4.9 |
HCOOH | Formic acid | 106.3 | 101.2 | 5.1 |
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 |
CH3OH | Methyl alcohol | 108.9 | 100.5 | 8.4 |
CH3OH | Methyl alcohol | 108.9 | 100.5 | 8.3 |
C4H10O | Ethanol, 1,1-dimethyl- | 108.0 | 100.8 | 7.2 |
CF3COOH | trifluoroacetic acid | 107.0 | 107.3 | -0.3 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 101.8 | 3.7 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 96.8 | 8.4 |
C3H6O | 2-Propen-1-ol | 107.3 | 100.1 | 7.2 |
C2H6O2 | 1,2-Ethanediol | 104.5 | 100.4 | 4.1 |
C6H5OH | phenol | 109.0 | 102.3 | 6.7 |
C2H2O4 | Oxalic Acid | 104.4 | 89.2 | 15.2 |
C2H2O4 | Oxalic Acid | 104.4 | 89.5 | 14.9 |
C3H8O2 | 1,3-Propanediol | 109.0 | 98.9 | 10.1 |
C3H8O2 | 1,3-Propanediol | 97.0 | 102.3 | -5.3 |
CH2CHOH | ethenol | 108.3 | 102.3 | 6.0 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 110.8 | 8.6 |
BLYP/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 | -5.3 |
Most positive difference | C2H2O4 | Oxalic Acid | 15.2 |