IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH2FCH2CH3 | 1-Fluoropropane | 107.2 | 107.6 | -0.4 |
CH2FCH2CH3 | 1-Fluoropropane | 107.2 | 107.4 | -0.2 |
CH3F | Methyl fluoride | 108.7 | 108.9 | -0.2 |
CHFClBr | fluorochlorobromomethane | 108.8 | 109.6 | -0.8 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 108.7 | -0.5 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 108.3 | -0.1 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 110.7 | -2.5 |
C2H4F2 | 1,2-difluoroethane | 108.2 | 109.3 | -1.1 |
C2H4F2 | 1,2-difluoroethane | 109.6 | 108.7 | 0.9 |
C2H4F2 | 1,2-difluoroethane | 109.6 | 108.3 | 1.3 |
C2H4F2 | 1,2-difluoroethane | 107.8 | 108.7 | -0.9 |
C2H4F2 | 1,2-difluoroethane | 107.8 | 108.3 | -0.5 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 107.7 | -0.4 |
CH2CHCH2F | Allyl Fluoride | 107.4 | 110.6 | -3.2 |
CH2CHCH2F | Allyl Fluoride | 107.1 | 107.7 | -0.6 |
CH2CHCH2F | Allyl Fluoride | 114.7 | 107.7 | 6.9 |
MP3/TZVP for aHCF
Histogram of angle differences (in degrees) vs number of species
Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCH2F | Allyl Fluoride | -3.2 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 6.9 |