Vibrational Frequencies calculated at MP2/cc-pVTZ
| 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 |
3508 |
3331 |
1.30 |
|
|
|
| 2 |
A1 |
2364 |
2244 |
1897.39 |
|
|
|
| 3 |
A1 |
1130 |
1073 |
112.74 |
|
|
|
| 4 |
A1 |
190 |
181 |
28.73 |
|
|
|
| 5 |
E |
3653 |
3469 |
20.52 |
|
|
|
| 5 |
E |
3653 |
3469 |
20.52 |
|
|
|
| 6 |
E |
1673 |
1589 |
20.70 |
|
|
|
| 6 |
E |
1673 |
1589 |
20.70 |
|
|
|
| 7 |
E |
806 |
765 |
39.76 |
|
|
|
| 7 |
E |
806 |
765 |
39.76 |
|
|
|
| 8 |
E |
229 |
217 |
18.62 |
|
|
|
| 8 |
E |
229 |
217 |
18.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9957.6 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 9454.7 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.