Vibrational Frequencies calculated at MP3=FULL/6-31+G**
| 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 |
3986 |
3713 |
193.76 |
|
|
|
| 2 |
Σ |
2967 |
2764 |
19.34 |
|
|
|
| 3 |
Σ |
1886 |
1757 |
53.70 |
|
|
|
| 4 |
Π |
750 |
699 |
2.89 |
|
|
|
| 4 |
Π |
750 |
699 |
2.89 |
|
|
|
| 5 |
Π |
544 |
507 |
148.67 |
|
|
|
| 5 |
Π |
544 |
507 |
148.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5713.4 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5322.6 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.