Vibrational Frequencies calculated at MP2/LANL2DZ
| 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 |
3207 |
3089 |
1.29 |
|
|
|
| 2 |
A1 |
498 |
480 |
0.65 |
|
|
|
| 3 |
A1 |
211 |
203 |
0.00 |
|
|
|
| 4 |
E |
1199 |
1154 |
33.97 |
|
|
|
| 4 |
E |
1199 |
1154 |
33.97 |
|
|
|
| 5 |
E |
613 |
591 |
68.17 |
|
|
|
| 5 |
E |
613 |
591 |
68.17 |
|
|
|
| 6 |
E |
149 |
144 |
0.00 |
|
|
|
| 6 |
E |
149 |
144 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3918.8 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 3774.2 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.