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 | 106.2 | 4.3 |
H2NCH2COOH | Glycine | 110.5 | 106.2 | 4.3 |
C3H8O2 | Propylene glycol | 108.0 | 105.8 | 2.2 |
C3H8O2 | Propylene glycol | 108.0 | 105.8 | 2.2 |
CH3CH2OH | Ethanol | 105.4 | 108.4 | -3.0 |
CH3CH2OH | Ethanol | 105.4 | 108.4 | -3.0 |
CH3CH2OH | Ethanol | 105.4 | 108.4 | -3.0 |
HCOOH | Formic acid | 106.3 | 106.6 | -0.3 |
HCOOH | Formic acid | 106.3 | 106.6 | -0.3 |
HCOOH | Formic acid | 106.3 | 106.6 | -0.3 |
HCOOH | Formic acid | 106.3 | 109.1 | -2.8 |
CH3OH | Methyl alcohol | 108.9 | 108.2 | 0.7 |
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 | 107.6 | 0.4 |
C4H10O | Ethanol, 1,1-dimethyl- | 108.0 | 107.6 | 0.4 |
C3H6O | 2-Propen-1-ol | 107.3 | 83.9 | 23.4 |
C2H6O2 | 1,2-Ethanediol | 104.5 | 108.3 | -3.8 |
C2H6O2 | 1,2-Ethanediol | 104.5 | 108.3 | -3.8 |
C6H5OH | phenol | 109.0 | 108.8 | 0.2 |
C6H5OH | phenol | 109.0 | 108.8 | 0.2 |
C3H8O2 | 1,3-Propanediol | 109.0 | 108.3 | 0.7 |
C3H8O2 | 1,3-Propanediol | 97.0 | 108.3 | -11.3 |
PBEPBE/6-311+G(3df,2p) 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.
14 | ||||||||||||||||||||||||||||||||||||||||
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 | -11.3 |
Most positive difference | C3H6O | 2-Propen-1-ol | 23.4 |