Vibrational Frequencies calculated at MP2/CEP-31G*
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 |
1065 |
1011 |
45.00 |
|
|
|
2 |
A1 |
628 |
596 |
216.59 |
|
|
|
3 |
A1 |
467 |
443 |
3.35 |
|
|
|
4 |
E |
1306 |
1240 |
263.66 |
|
|
|
4 |
E |
1306 |
1240 |
263.66 |
|
|
|
5 |
E |
513 |
487 |
29.66 |
|
|
|
5 |
E |
513 |
487 |
29.66 |
|
|
|
6 |
E |
343 |
325 |
1.28 |
|
|
|
6 |
E |
343 |
325 |
1.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3240.3 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3076.4 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.