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 | 106.7 | 3.8 |
CH3CH2OH | Ethanol | 105.4 | 108.5 | -3.1 |
HCOOH | Formic acid | 106.3 | 106.9 | -0.6 |
HCOOH | Formic acid | 106.3 | 106.9 | -0.6 |
HCOOH | Formic acid | 106.3 | 109.3 | -3.0 |
CH3OH | Methyl alcohol | 108.9 | 108.2 | 0.7 |
CH3OH | Methyl alcohol | 108.9 | 108.2 | 0.7 |
C4H10O | Ethanol, 1,1-dimethyl- | 108.0 | 65.6 | 42.4 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.8 | -2.8 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 107.1 | -1.6 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 106.3 | -1.1 |
C3H6O | 2-Propen-1-ol | 107.3 | 108.2 | -0.9 |
C3H6O | 2-Propen-1-ol | 107.3 | 108.2 | -0.9 |
C2H2O4 | Oxalic Acid | 104.4 | 106.6 | -2.2 |
C2H2O4 | Oxalic Acid | 104.4 | 106.6 | -2.2 |
CH2CHOH | ethenol | 108.3 | 108.9 | -0.6 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 119.5 | -0.1 |
B2PLYP=FULLultrafine/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.
12 | ||||||||||||||||||||||||||||||||||||||||
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 | -3.1 |
Most positive difference | C4H10O | Ethanol, 1,1-dimethyl- | 42.4 |