Vibrational Frequencies calculated at MP2=FULL/aug-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' |
3961 |
3769 |
0.00 |
|
|
|
| 2 |
A' |
703 |
669 |
0.00 |
|
|
|
| 3 |
A' |
589 |
560 |
0.00 |
|
|
|
| 4 |
A" |
340 |
323 |
385.23 |
|
|
|
| 5 |
A" |
305 |
290 |
1.75 |
|
|
|
| 6 |
E' |
3962 |
3769 |
134.10 |
|
|
|
| 6 |
E' |
3962 |
3769 |
134.10 |
|
|
|
| 7 |
E' |
937 |
892 |
175.84 |
|
|
|
| 7 |
E' |
937 |
892 |
175.84 |
|
|
|
| 8 |
E' |
614 |
584 |
210.25 |
|
|
|
| 8 |
E' |
614 |
584 |
210.25 |
|
|
|
| 9 |
E' |
203 |
193 |
34.58 |
|
|
|
| 9 |
E' |
203 |
193 |
34.58 |
|
|
|
| 10 |
E" |
369 |
351 |
0.00 |
|
|
|
| 10 |
E" |
369 |
351 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9033.8 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 8594.7 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.