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 | 109.8 | 0.7 |
C3H8O2 | Propylene glycol | 108.0 | 103.8 | 4.2 |
CH3CH2OH | Ethanol | 105.4 | 108.7 | -3.3 |
CH3CH2OH | Ethanol | 105.4 | 108.7 | -3.3 |
HCOOH | Formic acid | 106.3 | 110.0 | -3.7 |
HCOOH | Formic acid | 106.3 | 110.0 | -3.7 |
HCOOH | Formic acid | 106.3 | 112.3 | -6.0 |
CH3OH | Methyl alcohol | 108.9 | 108.1 | 0.8 |
CH3OH | Methyl alcohol | 108.9 | 108.1 | 0.8 |
C4H10O | Ethanol, 1,1-dimethyl- | 108.0 | 65.3 | 42.7 |
C4H10O | Ethanol, 1,1-dimethyl- | 108.0 | 107.5 | 0.5 |
CF3COOH | trifluoroacetic acid | 107.0 | 108.2 | -1.2 |
CF3COOH | trifluoroacetic acid | 107.0 | 108.2 | -1.2 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 110.5 | -5.0 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 110.5 | -5.0 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 105.9 | -0.7 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 105.9 | -0.7 |
C3H6O | 2-Propen-1-ol | 107.3 | 108.4 | -1.1 |
C3H6O | 2-Propen-1-ol | 107.3 | 108.9 | -1.6 |
C2H6O2 | 1,2-Ethanediol | 104.5 | 108.9 | -4.4 |
C6H5OH | phenol | 109.0 | 110.6 | -1.6 |
C2H2O4 | Oxalic Acid | 104.4 | 108.5 | -4.1 |
C2H2O4 | Oxalic Acid | 104.4 | 108.5 | -4.1 |
C3H8O2 | 1,3-Propanediol | 109.0 | 104.7 | 4.3 |
C3H8O2 | 1,3-Propanediol | 109.0 | 104.7 | 4.3 |
C3H8O2 | 1,3-Propanediol | 97.0 | 110.3 | -13.3 |
C3H8O2 | 1,3-Propanediol | 97.0 | 110.3 | -13.3 |
CH2CHOH | ethenol | 108.3 | 110.5 | -2.2 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 132.0 | -12.6 |
M06-2X/3-21G* for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 45 are in the 45 bin. Differences less than -15 are in the -15 bin.
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | 45 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H8O2 | 1,3-Propanediol | -13.3 |
Most positive difference | C4H10O | Ethanol, 1,1-dimethyl- | 42.7 |