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 | 105.2 | 5.3 |
CH3CH2OH | Ethanol | 105.4 | 109.4 | -4.0 |
CH3CH2OH | Ethanol | 105.4 | 109.0 | -3.6 |
HCOOH | Formic acid | 106.3 | 107.9 | -1.6 |
HCOOH | Formic acid | 106.3 | 107.5 | -1.2 |
HCOOH | Formic acid | 106.3 | 110.1 | -3.8 |
CH3OH | Methyl alcohol | 108.9 | 108.9 | -0.0 |
CH3OH | Methyl alcohol | 108.9 | 109.3 | -0.4 |
C4H10O | Ethanol, 1,1-dimethyl- | 108.0 | 65.6 | 42.4 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.9 | -2.9 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 107.6 | -2.1 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 106.5 | -1.3 |
C3H6O | 2-Propen-1-ol | 107.3 | 108.8 | -1.5 |
C6H5OH | phenol | 109.0 | 109.0 | -0.0 |
C2H2O4 | Oxalic Acid | 104.4 | 106.7 | -2.3 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 120.4 | -1.0 |
B1B95/aug-cc-pVTZ for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 55 are in the 55 bin. Differences less than -5 are in the -5 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | 45 | 50 | 55 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2OH | Ethanol | -4.0 |
Most positive difference | C4H10O | Ethanol, 1,1-dimethyl- | 42.4 |