Vibrational Frequencies calculated at QCISD/aug-cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σg |
2262 |
2177 |
0.00 |
|
|
|
| 2 |
Σg |
782 |
753 |
0.00 |
|
|
|
| 3 |
Σu |
2359 |
2271 |
3839.13 |
|
|
|
| 4 |
Σu |
1649 |
1587 |
101.85 |
|
|
|
| 5 |
Πg |
598 |
575 |
0.00 |
|
|
|
| 5 |
Πg |
598 |
575 |
0.00 |
|
|
|
| 6 |
Πu |
544 |
524 |
52.01 |
|
|
|
| 6 |
Πu |
544 |
524 |
52.01 |
|
|
|
| 7 |
Πu |
90i |
87i |
0.69 |
|
|
|
| 7 |
Πu |
90i |
87i |
0.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4578.4 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 4406.2 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.