Compare Angles
Click on entry for experimental details.
Species |
Name |
Experimental Angle |
Calculated Angle |
Difference |
CH2CHF |
Ethene, fluoro- |
110.0 |
112.0 |
-2.0 |
CH2F2 |
Methane, difluoro- |
108.9 |
108.6 |
0.2 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
108.5 |
107.3 |
1.2 |
CHF3 |
Methane, trifluoro- |
110.3 |
110.6 |
-0.3 |
CH2FCH2CH3 |
1-Fluoropropane |
107.2 |
107.0 |
0.2 |
CH2FCH2CH3 |
1-Fluoropropane |
107.2 |
106.9 |
0.3 |
CH3F |
Methyl fluoride |
108.7 |
108.4 |
0.4 |
CHFClBr |
fluorochlorobromomethane |
108.8 |
109.6 |
-0.8 |
C2H4F2 |
1,2-difluoroethane |
108.2 |
108.2 |
0.0 |
C2H4F2 |
1,2-difluoroethane |
108.2 |
107.8 |
0.4 |
C2H4F2 |
1,2-difluoroethane |
108.2 |
111.3 |
-3.1 |
C2H4F2 |
1,2-difluoroethane |
108.2 |
109.8 |
-1.6 |
C2H4F2 |
1,2-difluoroethane |
109.6 |
108.2 |
1.4 |
C2H4F2 |
1,2-difluoroethane |
109.6 |
107.8 |
1.8 |
C2H4F2 |
1,2-difluoroethane |
107.8 |
108.2 |
-0.4 |
C2H4F2 |
1,2-difluoroethane |
107.8 |
107.8 |
-0.0 |
CH2CHCH2F |
Allyl Fluoride |
107.4 |
107.2 |
0.1 |
CH2CHCH2F |
Allyl Fluoride |
107.4 |
106.4 |
1.0 |
CH2CHCH2F |
Allyl Fluoride |
107.4 |
111.1 |
-3.8 |
CH2CHCH2F |
Allyl Fluoride |
107.4 |
111.8 |
-4.4 |
CH2CHCH2F |
Allyl Fluoride |
107.1 |
107.2 |
-0.1 |
CH2CHCH2F |
Allyl Fluoride |
107.1 |
107.5 |
-0.4 |
CH2CHCH2F |
Allyl Fluoride |
114.7 |
107.2 |
7.5 |
CH2CHCH2F |
Allyl Fluoride |
114.7 |
106.4 |
8.3 |
CCSD(T)=FULL/aug-cc-pVDZ for aHCF
Histogram of angle differences (in degrees) vs number of species
Differences greater than 18 are in the 18 bin.
Differences less than -6 are in the -6 bin.
|
14 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
12 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
10 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
8 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
4 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
2 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
0 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
-6 |
-4 |
-2 |
0 |
2 |
4 |
6 |
8 |
10 |
12 |
14 |
16 |
18 |
Angle difference calc. - exp. (degrees) |
|
Species |
Name |
Difference (degrees) |
Most negative difference |
CH2CHCH2F |
Allyl Fluoride |
-4.4 |
Most positive difference
| CH2CHCH2F |
Allyl Fluoride |
8.3 |