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 | 107.1 | 3.4 |
C3H8O2 | Propylene glycol | 108.0 | 105.7 | 2.3 |
CH3CH2OH | Ethanol | 105.4 | 108.5 | -3.1 |
CH3CH2OH | Ethanol | 105.4 | 108.6 | -3.2 |
HCOOH | Formic acid | 106.3 | 107.5 | -1.2 |
HCOOH | Formic acid | 106.3 | 106.8 | -0.5 |
HCOOH | Formic acid | 106.3 | 107.6 | -1.3 |
HCOOH | Formic acid | 106.3 | 110.2 | -3.9 |
CH3OH | Methyl alcohol | 108.9 | 108.4 | 0.5 |
CH3OH | Methyl alcohol | 108.9 | 108.5 | 0.4 |
CH3OH | Methyl alcohol | 108.9 | 108.5 | 0.4 |
C4H10O | Ethanol, 1,1-dimethyl- | 108.0 | 107.7 | 0.3 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.8 | -2.8 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 107.7 | -2.2 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 107.0 | -1.8 |
C3H6O | 2-Propen-1-ol | 107.3 | 108.4 | -1.1 |
C2H6O2 | 1,2-Ethanediol | 104.5 | 108.6 | -4.1 |
C6H5OH | phenol | 109.0 | 109.4 | -0.4 |
C2H2O4 | Oxalic Acid | 104.4 | 107.3 | -2.9 |
C2H2O4 | Oxalic Acid | 104.4 | 107.5 | -3.1 |
C3H8O2 | 1,3-Propanediol | 109.0 | 106.4 | 2.6 |
C3H8O2 | 1,3-Propanediol | 97.0 | 109.4 | -12.4 |
CH2CHOH | ethenol | 108.3 | 109.4 | -1.1 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 122.7 | -3.3 |
B1B95/6-311G* for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 10 are in the 10 bin. Differences less than -14 are in the -14 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H8O2 | 1,3-Propanediol | -12.4 |
Most positive difference | H2NCH2COOH | Glycine | 3.4 |