Vibrational Frequencies calculated at MP2=FULL/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
918 |
858 |
0.00 |
|
|
|
2 |
E |
432 |
404 |
0.00 |
|
|
|
2 |
E |
432 |
404 |
0.00 |
|
|
|
3 |
T2 |
1344 |
1256 |
397.59 |
|
|
|
3 |
T2 |
1344 |
1256 |
397.59 |
|
|
|
3 |
T2 |
1344 |
1256 |
397.59 |
|
|
|
4 |
T2 |
628 |
587 |
6.14 |
|
|
|
4 |
T2 |
628 |
587 |
6.14 |
|
|
|
4 |
T2 |
628 |
587 |
6.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3848.8 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3596.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at MP2=FULL/6-31G**
Point Group is Td
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.000 |
F2 |
0.767 |
0.767 |
0.767 |
F3 |
-0.767 |
-0.767 |
0.767 |
F4 |
-0.767 |
0.767 |
-0.767 |
F5 |
0.767 |
-0.767 |
-0.767 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
F3 |
F4 |
F5 |
C1 | | 1.3292 | 1.3292 | 1.3292 | 1.3292 |
F2 | 1.3292 | | 2.1706 | 2.1706 | 2.1706 | F3 | 1.3292 | 2.1706 | | 2.1706 | 2.1706 | F4 | 1.3292 | 2.1706 | 2.1706 | | 2.1706 | F5 | 1.3292 | 2.1706 | 2.1706 | 2.1706 | |
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