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 | 105.8 | 0.5 |
HCOOH | Formic acid | 106.3 | 108.1 | -1.8 |
C3H6O | 2-Propen-1-ol | 107.3 | 106.9 | 0.4 |
C2H2O4 | Oxalic Acid | 104.4 | 105.7 | -1.3 |
MP3=FULL/cc-pVDZ for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 0.400000000000001 are in the 0.400000000000001 bin. Differences less than -2 are in the -2 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.400000000000001 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCOOH | Formic acid | -1.8 |
Most positive difference | HCOOH | Formic acid | 0.5 |