Vibrational Frequencies calculated at MP2=FULL/cc-pCVTZ
| 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' |
3954 |
3761 |
0.00 |
|
|
|
| 2 |
A' |
714 |
679 |
0.00 |
|
|
|
| 3 |
A' |
636 |
605 |
0.00 |
|
|
|
| 4 |
A" |
316 |
300 |
388.05 |
|
|
|
| 5 |
A" |
290 |
275 |
0.35 |
|
|
|
| 6 |
E' |
3953 |
3760 |
135.52 |
|
|
|
| 6 |
E' |
3953 |
3760 |
135.52 |
|
|
|
| 7 |
E' |
947 |
900 |
153.32 |
|
|
|
| 7 |
E' |
947 |
900 |
153.32 |
|
|
|
| 8 |
E' |
652 |
620 |
217.27 |
|
|
|
| 8 |
E' |
652 |
620 |
217.27 |
|
|
|
| 9 |
E' |
222 |
211 |
31.28 |
|
|
|
| 9 |
E' |
222 |
211 |
31.28 |
|
|
|
| 10 |
E" |
355 |
338 |
0.00 |
|
|
|
| 10 |
E" |
355 |
338 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9083.7 cm
-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 8639.6 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.