Vibrational Frequencies calculated at MP2=FULL/Sadlej_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 |
3084 |
3084 |
22.30 |
|
|
|
2 |
A1 |
1369 |
1369 |
13.97 |
|
|
|
3 |
A1 |
762 |
762 |
25.04 |
|
|
|
4 |
E |
3218 |
3218 |
2.33 |
|
|
|
4 |
E |
3218 |
3218 |
2.33 |
|
|
|
5 |
E |
1478 |
1478 |
4.48 |
|
|
|
5 |
E |
1478 |
1478 |
4.48 |
|
|
|
6 |
E |
1028 |
1028 |
1.85 |
|
|
|
6 |
E |
1028 |
1028 |
1.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8331.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8331.2 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.