Vibrational Frequencies calculated at MP2/cc-pCVTZ
| 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 |
1165 |
1110 |
0.00 |
|
|
|
| 2 |
A1 |
412 |
393 |
0.00 |
|
|
|
| 3 |
A1 |
174 |
166 |
0.00 |
|
|
|
| 4 |
B1 |
24 |
22 |
0.00 |
|
|
|
| 5 |
B2 |
749 |
714 |
148.71 |
|
|
|
| 6 |
B2 |
295 |
281 |
4.81 |
|
|
|
| 7 |
E |
950 |
906 |
313.48 |
|
|
|
| 7 |
E |
950 |
906 |
313.48 |
|
|
|
| 8 |
E |
503 |
480 |
6.58 |
|
|
|
| 8 |
E |
503 |
480 |
6.58 |
|
|
|
| 9 |
E |
95 |
90 |
0.82 |
|
|
|
| 9 |
E |
95 |
90 |
0.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2956.6 cm
-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 2818.2 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.