Vibrational Frequencies calculated at MP3=FULL/6-31G(2df,p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
4008 |
4008 |
207.54 |
|
|
|
| 2 |
Σ |
2949 |
2949 |
9.23 |
|
|
|
| 3 |
Σ |
1905 |
1905 |
40.79 |
|
|
|
| 4 |
Π |
827 |
827 |
0.04 |
|
|
|
| 4 |
Π |
827 |
827 |
0.04 |
|
|
|
| 5 |
Π |
618 |
618 |
118.89 |
|
|
|
| 5 |
Π |
618 |
618 |
118.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5876.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5876.0 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.