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 | 104.6 | 5.9 |
CH3CH2OH | Ethanol | 105.4 | 109.0 | -3.6 |
CH3CH2OH | Ethanol | 105.4 | 108.3 | -2.9 |
HCOOH | Formic acid | 106.3 | 107.2 | -0.9 |
HCOOH | Formic acid | 106.3 | 106.5 | -0.2 |
HCOOH | Formic acid | 106.3 | 109.0 | -2.7 |
CH3OH | Methyl alcohol | 108.9 | 108.1 | 0.8 |
CH3OH | Methyl alcohol | 108.9 | 108.0 | 0.8 |
CH3OH | Methyl alcohol | 108.9 | 108.8 | 0.1 |
C4H10O | Ethanol, 1,1-dimethyl- | 108.0 | 65.5 | 42.5 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.3 | -2.3 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 106.6 | -1.1 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 106.1 | -0.9 |
C3H6O | 2-Propen-1-ol | 107.3 | 108.0 | -0.7 |
C6H5OH | phenol | 109.0 | 108.5 | 0.5 |
C2H2O4 | Oxalic Acid | 104.4 | 106.1 | -1.7 |
C3H8O2 | 1,3-Propanediol | 109.0 | 106.1 | 2.9 |
C3H8O2 | 1,3-Propanediol | 97.0 | 108.7 | -11.7 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 117.9 | 1.5 |
MP2/aug-cc-pVTZ 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 | -11.7 |
Most positive difference | C4H10O | Ethanol, 1,1-dimethyl- | 42.5 |