Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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 |
469 |
417 |
12.08 |
|
|
|
| 2 |
A1 |
213 |
189 |
13.84 |
|
|
|
| 3 |
E |
466 |
414 |
34.88 |
|
|
|
| 3 |
E |
466 |
414 |
34.88 |
|
|
|
| 4 |
E |
168 |
149 |
3.17 |
|
|
|
| 4 |
E |
168 |
149 |
3.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 974.6 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 866.3 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.