IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH2CHF | Ethene, fluoro- | 110.0 | 111.9 | -1.9 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 111.3 | -3.1 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 108.1 | 0.1 |
C2H4F2 | 1,2-difluoroethane | 109.6 | 108.1 | 1.5 |
C2H4F2 | 1,2-difluoroethane | 107.8 | 108.1 | -0.3 |
ROMP2/aug-cc-pVDZ for aHCF
Histogram of angle differences (in degrees) vs number of species
Differences greater than 2.5 are in the 2.5 bin. Differences less than -3.5 are in the -3.5 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H4F2 | 1,2-difluoroethane | -3.1 |
Most positive difference | C2H4F2 | 1,2-difluoroethane | 1.5 |