Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
| 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' |
3953 |
3754 |
0.00 |
|
|
|
| 2 |
A' |
707 |
672 |
0.00 |
|
|
|
| 3 |
A' |
622 |
590 |
0.00 |
|
|
|
| 4 |
A" |
324 |
308 |
376.77 |
|
|
|
| 5 |
A" |
288 |
273 |
12.32 |
|
|
|
| 6 |
E' |
3952 |
3754 |
138.67 |
|
|
|
| 6 |
E' |
3952 |
3754 |
138.67 |
|
|
|
| 7 |
E' |
935 |
888 |
175.50 |
|
|
|
| 7 |
E' |
935 |
888 |
175.50 |
|
|
|
| 8 |
E' |
635 |
603 |
218.17 |
|
|
|
| 8 |
E' |
635 |
603 |
218.17 |
|
|
|
| 9 |
E' |
222 |
211 |
31.78 |
|
|
|
| 9 |
E' |
222 |
211 |
31.78 |
|
|
|
| 10 |
E" |
357 |
339 |
0.00 |
|
|
|
| 10 |
E" |
357 |
339 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9048.2 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 8593.1 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.