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 |
3246 |
3040 |
12.57 |
|
|
|
2 |
A1 |
2919 |
2733 |
20.98 |
|
|
|
3 |
A1 |
1537 |
1439 |
41.44 |
|
|
|
4 |
A1 |
1318 |
1234 |
1.74 |
|
|
|
5 |
B1 |
731 |
685 |
73.11 |
|
|
|
6 |
B1 |
590 |
552 |
8.77 |
|
|
|
7 |
B2 |
3332 |
3121 |
0.88 |
|
|
|
8 |
B2 |
933 |
874 |
53.88 |
|
|
|
9 |
B2 |
402 |
376 |
1.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7503.3 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 7026.8 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.