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 |
664 |
642 |
63.10 |
|
|
|
2 |
A1 |
471 |
456 |
1.15 |
|
|
|
3 |
A1 |
353 |
341 |
33.74 |
|
|
|
4 |
A1 |
90 |
87 |
0.80 |
|
|
|
5 |
A2 |
337 |
326 |
0.00 |
|
|
|
6 |
B1 |
667 |
645 |
110.06 |
|
|
|
7 |
B1 |
252 |
244 |
19.43 |
|
|
|
8 |
B2 |
729 |
705 |
309.11 |
|
|
|
9 |
B2 |
369 |
356 |
4.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1966.7 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1900.4 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.