Vibrational Frequencies calculated at MP3=FULL/Def2TZVPP
| 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' |
4048 |
4048 |
0.00 |
|
|
|
| 2 |
A' |
727 |
727 |
0.00 |
|
|
|
| 3 |
A' |
635 |
635 |
0.00 |
|
|
|
| 4 |
A" |
335 |
335 |
431.61 |
|
|
|
| 5 |
A" |
293 |
293 |
0.80 |
|
|
|
| 6 |
E' |
4047 |
4047 |
129.14 |
|
|
|
| 6 |
E' |
4047 |
4047 |
129.14 |
|
|
|
| 7 |
E' |
965 |
965 |
181.18 |
|
|
|
| 7 |
E' |
965 |
965 |
181.18 |
|
|
|
| 8 |
E' |
648 |
648 |
234.77 |
|
|
|
| 8 |
E' |
648 |
648 |
234.77 |
|
|
|
| 9 |
E' |
231 |
231 |
33.46 |
|
|
|
| 9 |
E' |
231 |
231 |
33.46 |
|
|
|
| 10 |
E" |
361 |
361 |
0.00 |
|
|
|
| 10 |
E" |
361 |
361 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9270.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9270.2 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.