Vibrational Frequencies calculated at MP2=FULL/3-21G
| 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 |
351 |
335 |
19.00 |
|
|
|
| 2 |
A1 |
156 |
149 |
7.66 |
|
|
|
| 3 |
E |
345 |
329 |
59.89 |
|
|
|
| 3 |
E |
345 |
329 |
59.89 |
|
|
|
| 4 |
E |
121 |
115 |
2.12 |
|
|
|
| 4 |
E |
121 |
115 |
2.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 719.1 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 686.6 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.