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 | 106.3 | 0.0 |
HCOOH | Formic acid | 106.3 | 109.5 | -3.2 |
CH3OH | Methyl alcohol | 108.9 | 109.0 | -0.1 |
C3H6O | 2-Propen-1-ol | 107.3 | 108.9 | -1.6 |
C3H8O2 | 1,3-Propanediol | 109.0 | 105.6 | 3.4 |
C3H8O2 | 1,3-Propanediol | 97.0 | 109.8 | -12.8 |
CH2CHOH | ethenol | 108.3 | 108.9 | -0.6 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 121.1 | -1.7 |
LSDA/aug-cc-pVDZ for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 10 are in the 10 bin. Differences less than -14 are in the -14 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H8O2 | 1,3-Propanediol | -12.8 |
Most positive difference | C3H8O2 | 1,3-Propanediol | 3.4 |