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 | 105.1 | 5.4 |
C3H8O2 | Propylene glycol | 108.0 | 103.5 | 4.5 |
CH3CH2OH | Ethanol | 105.4 | 107.0 | -1.6 |
CH3CH2OH | Ethanol | 105.4 | 107.0 | -1.6 |
CH3CH2OH | Ethanol | 105.4 | 106.9 | -1.5 |
HCOOH | Formic acid | 106.3 | 105.4 | 0.9 |
HCOOH | Formic acid | 106.3 | 105.4 | 0.9 |
HCOOH | Formic acid | 106.3 | 105.4 | 0.9 |
HCOOH | Formic acid | 106.3 | 105.5 | 0.8 |
HCOOH | Formic acid | 106.3 | 108.4 | -2.1 |
CH3OH | Methyl alcohol | 108.9 | 106.8 | 2.1 |
CH3OH | Methyl alcohol | 108.9 | 106.8 | 2.1 |
CH3OH | Methyl alcohol | 108.9 | 106.7 | 2.2 |
C4H10O | Ethanol, 1,1-dimethyl- | 108.0 | 106.1 | 1.9 |
C4H10O | Ethanol, 1,1-dimethyl- | 108.0 | 107.1 | 0.9 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.7 | -2.7 |
C3H6O | 2-Propen-1-ol | 107.3 | 106.7 | 0.6 |
C2H6O2 | 1,2-Ethanediol | 104.5 | 106.9 | -2.4 |
C2H6O2 | 1,2-Ethanediol | 104.5 | 107.0 | -2.5 |
C6H5OH | phenol | 109.0 | 107.9 | 1.1 |
C2H2O4 | Oxalic Acid | 104.4 | 104.5 | -0.1 |
C3H8O2 | 1,3-Propanediol | 109.0 | 104.8 | 4.2 |
C3H8O2 | 1,3-Propanediol | 97.0 | 108.5 | -11.5 |
CH2CHOH | ethenol | 108.3 | 107.7 | 0.6 |
PBEPBEultrafine/6-31G* for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H8O2 | 1,3-Propanediol | -11.5 |
Most positive difference | H2NCH2COOH | Glycine | 5.4 |