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 |
A1 |
3042 |
2925 |
|
|
|
|
2 |
A1 |
1225 |
1178 |
|
|
|
|
3 |
A1 |
614 |
591 |
|
|
|
|
4 |
A1 |
310 |
298 |
|
|
|
|
5 |
E |
3131 |
3011 |
|
|
|
|
5 |
E |
3131 |
3011 |
|
|
|
|
6 |
E |
1508 |
1450 |
|
|
|
|
6 |
E |
1508 |
1450 |
|
|
|
|
7 |
E |
618 |
595 |
|
|
|
|
7 |
E |
618 |
595 |
|
|
|
|
8 |
E |
126 |
121 |
|
|
|
|
8 |
E |
126 |
121 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7978.9 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7672.5 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.
Geometric Data calculated at MP4=FULL/6-31G*
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