Vibrational Frequencies calculated at MP3=FULL/6-31+G**
| 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' |
3859 |
3595 |
111.72 |
|
|
|
| 2 |
A' |
1870 |
1742 |
497.81 |
|
|
|
| 3 |
A' |
1441 |
1342 |
284.59 |
|
|
|
| 4 |
A' |
1398 |
1302 |
100.90 |
|
|
|
| 5 |
A' |
988 |
920 |
155.28 |
|
|
|
| 6 |
A' |
698 |
651 |
0.39 |
|
|
|
| 7 |
A' |
609 |
567 |
11.42 |
|
|
|
| 8 |
A" |
787 |
733 |
9.66 |
|
|
|
| 9 |
A" |
466 |
434 |
146.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6057.4 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5643.1 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.