IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
HCOOH | Formic acid | 106.3 | 107.0 | -0.7 |
HCOOH | Formic acid | 106.3 | 109.3 | -3.0 |
CH3OH | Methyl alcohol | 108.9 | 108.3 | 0.6 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 107.2 | -1.7 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 106.8 | -1.6 |
C3H6O | 2-Propen-1-ol | 107.3 | 108.3 | -1.0 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 116.6 | 2.7 |
CCD/aug-cc-pVDZ for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 3 are in the 3 bin. Differences less than -3 are in the -3 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCOOH | Formic acid | -3.0 |
Most positive difference | HOCO+ | Hydrocarboxyl cation | 2.7 |