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 | 114.1 | -3.6 |
C3H8O2 | Propylene glycol | 108.0 | 111.6 | -3.6 |
CH3CH2OH | Ethanol | 105.4 | 113.6 | -8.2 |
HCOOH | Formic acid | 106.3 | 114.7 | -8.4 |
HCOOH | Formic acid | 106.3 | 114.7 | -8.4 |
HCOOH | Formic acid | 106.3 | 116.1 | -9.8 |
CH3OH | Methyl alcohol | 108.9 | 113.5 | -4.6 |
CH3OH | Methyl alcohol | 108.9 | 113.4 | -4.6 |
C4H10O | Ethanol, 1,1-dimethyl- | 108.0 | 113.2 | -5.2 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.8 | -2.8 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 114.5 | -9.0 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 113.8 | -8.6 |
C3H6O | 2-Propen-1-ol | 107.3 | 113.3 | -6.0 |
C2H6O2 | 1,2-Ethanediol | 104.5 | 113.8 | -9.3 |
C6H5OH | phenol | 109.0 | 114.4 | -5.4 |
C2H2O4 | Oxalic Acid | 104.4 | 116.0 | -11.6 |
C2H2O4 | Oxalic Acid | 104.4 | 116.0 | -11.6 |
C3H8O2 | 1,3-Propanediol | 109.0 | 111.2 | -2.2 |
C3H8O2 | 1,3-Propanediol | 97.0 | 114.2 | -17.2 |
CH2CHOH | ethenol | 108.3 | 114.5 | -6.2 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 132.4 | -13.1 |
HF/CEP-31G for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 6 are in the 6 bin. Differences less than -18 are in the -18 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-18 | -16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H8O2 | 1,3-Propanediol | -17.2 |
Most positive difference | C3H8O2 | 1,3-Propanediol | -2.2 |