Vibrational Frequencies calculated at QCISD/daug-cc-pVDZ
| 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 |
2226 |
2226 |
0.00 |
|
|
|
| 2 |
Σg |
773 |
773 |
0.00 |
|
|
|
| 3 |
Σu |
2341 |
2341 |
3749.77 |
|
|
|
| 4 |
Σu |
1620 |
1620 |
122.32 |
|
|
|
| 5 |
Πg |
601 |
601 |
0.00 |
|
|
|
| 5 |
Πg |
601 |
601 |
0.00 |
|
|
|
| 6 |
Πu |
536 |
536 |
49.86 |
|
|
|
| 6 |
Πu |
536 |
536 |
49.86 |
|
|
|
| 7 |
Πu |
117i |
117i |
1.15 |
|
|
|
| 7 |
Πu |
117i |
117i |
1.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4500.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4500.5 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.