Vibrational Frequencies calculated at MP2/6-31G**
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 |
1930 |
1808 |
344.38 |
|
|
|
2 |
A1 |
1115 |
1044 |
129.43 |
|
|
|
3 |
A1 |
859 |
804 |
157.30 |
|
|
|
4 |
A1 |
738 |
691 |
81.75 |
|
|
|
5 |
B1 |
776 |
727 |
35.61 |
|
|
|
6 |
B1 |
294 |
275 |
75.76 |
|
|
|
7 |
B2 |
1234 |
1155 |
382.06 |
|
|
|
8 |
B2 |
738 |
691 |
76.32 |
|
|
|
9 |
B2 |
569 |
533 |
1.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4126.3 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3864.3 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.