Vibrational Frequencies calculated at MP3=FULL/TZVP
| 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 |
1170 |
1092 |
0.00 |
|
|
|
| 2 |
A1 |
416 |
388 |
0.00 |
|
|
|
| 3 |
A1 |
180 |
168 |
0.00 |
|
|
|
| 4 |
B1 |
25 |
23 |
0.00 |
|
|
|
| 5 |
B2 |
754 |
704 |
158.56 |
|
|
|
| 6 |
B2 |
305 |
285 |
4.54 |
|
|
|
| 7 |
E |
954 |
891 |
333.65 |
|
|
|
| 7 |
E |
954 |
891 |
333.65 |
|
|
|
| 8 |
E |
513 |
479 |
8.96 |
|
|
|
| 8 |
E |
513 |
479 |
8.96 |
|
|
|
| 9 |
E |
102 |
96 |
1.36 |
|
|
|
| 9 |
E |
102 |
96 |
1.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2993.2 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2794.8 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.