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 |
Ag |
1491 |
1400 |
0.00 |
|
|
|
2 |
Ag |
1012 |
950 |
0.00 |
|
|
|
3 |
Ag |
601 |
564 |
0.00 |
|
|
|
4 |
Au |
357 |
336 |
3.12 |
|
|
|
5 |
Bu |
1001 |
940 |
211.50 |
|
|
|
6 |
Bu |
416 |
390 |
9.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2438.6 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 2290.3 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.