Vibrational Frequencies calculated at MP2/3-21G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3704 |
3523 |
0.00 |
|
|
|
| 2 |
A' |
768 |
730 |
0.00 |
|
|
|
| 3 |
A' |
580 |
552 |
0.00 |
|
|
|
| 4 |
A" |
330 |
314 |
534.77 |
|
|
|
| 5 |
A" |
273 |
259 |
68.29 |
|
|
|
| 6 |
E' |
3704 |
3524 |
60.71 |
|
|
|
| 6 |
E' |
3704 |
3524 |
60.71 |
|
|
|
| 7 |
E' |
1039 |
988 |
108.58 |
|
|
|
| 7 |
E' |
1039 |
988 |
108.58 |
|
|
|
| 8 |
E' |
596 |
567 |
315.54 |
|
|
|
| 8 |
E' |
596 |
567 |
315.54 |
|
|
|
| 9 |
E' |
259 |
246 |
35.86 |
|
|
|
| 9 |
E' |
259 |
246 |
35.86 |
|
|
|
| 10 |
E" |
333 |
316 |
0.00 |
|
|
|
| 10 |
E" |
333 |
316 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8757.5 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8331.0 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.