Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
| 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 |
2486 |
2378 |
61.57 |
92.25 |
0.09 |
0.16 |
| 2 |
A1 |
861 |
824 |
78.43 |
7.71 |
0.00 |
0.01 |
| 3 |
A1 |
417 |
399 |
69.89 |
0.46 |
0.51 |
0.68 |
| 4 |
E |
1004 |
960 |
259.99 |
0.53 |
0.75 |
0.86 |
| 4 |
E |
1004 |
960 |
259.99 |
0.53 |
0.75 |
0.86 |
| 5 |
E |
857 |
820 |
25.57 |
3.39 |
0.75 |
0.86 |
| 5 |
E |
857 |
820 |
25.57 |
3.39 |
0.75 |
0.86 |
| 6 |
E |
299 |
286 |
12.50 |
0.33 |
0.75 |
0.86 |
| 6 |
E |
299 |
286 |
12.50 |
0.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4042.6 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 3866.3 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.