Vibrational Frequencies calculated at MP2=FULL/6-311G**
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 |
3188 |
3024 |
17.12 |
|
|
|
2 |
A1 |
2868 |
2721 |
16.77 |
|
|
|
3 |
A1 |
1502 |
1425 |
48.20 |
|
|
|
4 |
A1 |
1278 |
1212 |
6.13 |
|
|
|
5 |
B1 |
724 |
687 |
71.51 |
|
|
|
6 |
B1 |
630 |
598 |
20.43 |
|
|
|
7 |
B2 |
3271 |
3103 |
2.25 |
|
|
|
8 |
B2 |
925 |
878 |
48.88 |
|
|
|
9 |
B2 |
375 |
355 |
2.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7380.2 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 7000.8 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.