Vibrational Frequencies calculated at MP3=FULL/cc-pVTZ
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 |
3543 |
3304 |
10.70 |
|
|
|
2 |
A1 |
1360 |
1268 |
42.81 |
|
|
|
3 |
A1 |
645 |
602 |
5.56 |
|
|
|
4 |
E |
3642 |
3397 |
76.30 |
|
|
|
4 |
E |
3642 |
3397 |
76.31 |
|
|
|
5 |
E |
1691 |
1577 |
34.04 |
|
|
|
5 |
E |
1691 |
1577 |
34.04 |
|
|
|
6 |
E |
860 |
802 |
18.90 |
|
|
|
6 |
E |
860 |
802 |
18.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8967.1 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 8362.8 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.