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 |
3121 |
2960 |
28.38 |
|
|
|
2 |
A1 |
1530 |
1451 |
4.69 |
|
|
|
3 |
A1 |
1116 |
1058 |
1.66 |
|
|
|
4 |
B1 |
1036 |
983 |
56.50 |
|
|
|
5 |
B2 |
3214 |
3049 |
10.58 |
|
|
|
6 |
B2 |
1046 |
992 |
9.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5530.5 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5246.3 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.