Vibrational Frequencies calculated at MP2/SDD
| 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 |
770 |
743 |
109.48 |
|
|
|
| 2 |
A1 |
379 |
366 |
35.89 |
|
|
|
| 3 |
E |
752 |
726 |
152.82 |
|
|
|
| 3 |
E |
752 |
726 |
152.82 |
|
|
|
| 4 |
E |
276 |
266 |
8.21 |
|
|
|
| 4 |
E |
276 |
266 |
8.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1602.2 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1546.6 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.