Vibrational Frequencies calculated at MP2=FULL/6-31+G**
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 |
1896 |
1781 |
417.02 |
|
|
|
2 |
A1 |
1103 |
1036 |
142.43 |
|
|
|
3 |
A1 |
855 |
803 |
174.96 |
|
|
|
4 |
A1 |
728 |
684 |
86.09 |
|
|
|
5 |
B1 |
777 |
730 |
32.86 |
|
|
|
6 |
B1 |
294 |
276 |
79.99 |
|
|
|
7 |
B2 |
1208 |
1134 |
432.58 |
|
|
|
8 |
B2 |
736 |
691 |
86.87 |
|
|
|
9 |
B2 |
566 |
532 |
2.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4081.5 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3833.4 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.