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 |
3449 |
3272 |
3.01 |
|
|
|
2 |
A1 |
1643 |
1558 |
47.57 |
|
|
|
3 |
A1 |
1462 |
1387 |
11.50 |
|
|
|
4 |
B1 |
739 |
701 |
187.23 |
|
|
|
5 |
B2 |
3538 |
3356 |
15.13 |
|
|
|
6 |
B2 |
1028 |
975 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5929.2 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5624.4 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.