Vibrational Frequencies calculated at MP4=FULL/6-31G*
| 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' |
3742 |
3598 |
|
|
|
|
| 2 |
A' |
3189 |
3066 |
|
|
|
|
| 3 |
A' |
1810 |
1741 |
|
|
|
|
| 4 |
A' |
1407 |
1353 |
|
|
|
|
| 5 |
A' |
1038 |
998 |
|
|
|
|
| 6 |
A' |
934 |
898 |
|
|
|
|
| 7 |
A' |
642 |
618 |
|
|
|
|
| 8 |
A' |
328 |
315 |
|
|
|
|
| 9 |
A" |
3269 |
3143 |
|
|
|
|
| 10 |
A" |
816 |
784 |
|
|
|
|
| 11 |
A" |
642 |
617 |
|
|
|
|
| 12 |
A" |
324 |
311 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9069.5 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8721.2 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.