Vibrational Frequencies calculated at QCISD/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 |
2274 |
2173 |
0.00 |
|
|
|
| 2 |
Σg |
785 |
750 |
0.00 |
|
|
|
| 3 |
Σu |
2377 |
2272 |
3622.36 |
|
|
|
| 4 |
Σu |
1654 |
1580 |
88.80 |
|
|
|
| 5 |
Πg |
605 |
578 |
0.00 |
|
|
|
| 5 |
Πg |
605 |
578 |
0.00 |
|
|
|
| 6 |
Πu |
565 |
540 |
66.00 |
|
|
|
| 6 |
Πu |
565 |
540 |
66.00 |
|
|
|
| 7 |
Πu |
46i |
44i |
1.01 |
|
|
|
| 7 |
Πu |
46i |
44i |
1.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4670.1 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 4462.3 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.