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 |
2415 |
2250 |
2213.70 |
|
|
|
2 |
Σ |
2067 |
1925 |
48.89 |
|
|
|
3 |
Σ |
995 |
927 |
0.11 |
|
|
|
4 |
Π |
646 |
602 |
41.78 |
|
|
|
4 |
Π |
646 |
602 |
41.78 |
|
|
|
5 |
Π |
162 |
151 |
2.58 |
|
|
|
5 |
Π |
162 |
151 |
2.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3546.0 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3303.5 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.