Vibrational Frequencies calculated at MP4/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 |
A' |
3831 |
3713 |
|
|
|
|
| 2 |
A' |
3168 |
3071 |
|
|
|
|
| 3 |
A' |
1783 |
1728 |
|
|
|
|
| 4 |
A' |
1361 |
1319 |
|
|
|
|
| 5 |
A' |
1014 |
982 |
|
|
|
|
| 6 |
A' |
930 |
901 |
|
|
|
|
| 7 |
A' |
634 |
615 |
|
|
|
|
| 8 |
A' |
343 |
333 |
|
|
|
|
| 9 |
A" |
3251 |
3151 |
|
|
|
|
| 10 |
A" |
785 |
761 |
|
|
|
|
| 11 |
A" |
609 |
590 |
|
|
|
|
| 12 |
A" |
318 |
308 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9013.1 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8735.5 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.