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 |
A1 |
1210 |
1127 |
302.28 |
|
|
|
| 2 |
A1 |
830 |
773 |
278.57 |
|
|
|
| 3 |
A1 |
770 |
718 |
81.70 |
|
|
|
| 4 |
A1 |
594 |
553 |
10.72 |
|
|
|
| 5 |
A1 |
397 |
370 |
64.65 |
|
|
|
| 6 |
A2 |
377 |
351 |
0.00 |
|
|
|
| 7 |
B1 |
1373 |
1279 |
333.97 |
|
|
|
| 8 |
B1 |
566 |
527 |
55.83 |
|
|
|
| 9 |
B1 |
113 |
105 |
44.39 |
|
|
|
| 10 |
B2 |
826 |
770 |
444.06 |
|
|
|
| 11 |
B2 |
653 |
608 |
0.09 |
|
|
|
| 12 |
B2 |
473 |
441 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4091.0 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3811.1 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.