Vibrational Frequencies calculated at MP3=FULL/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 |
A1 |
2986 |
2986 |
81.08 |
|
|
|
| 2 |
A1 |
1212 |
1212 |
28.94 |
|
|
|
| 3 |
A1 |
639 |
639 |
10.31 |
|
|
|
| 4 |
E |
3054 |
3054 |
50.79 |
|
|
|
| 4 |
E |
3054 |
3054 |
50.79 |
|
|
|
| 5 |
E |
1563 |
1563 |
6.88 |
|
|
|
| 5 |
E |
1563 |
1563 |
6.88 |
|
|
|
| 6 |
E |
523 |
523 |
273.41 |
|
|
|
| 6 |
E |
523 |
523 |
273.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7558.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7558.3 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.