Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
| 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 |
2456 |
2327 |
0.00 |
|
|
|
| 2 |
Σg |
866 |
820 |
0.00 |
|
|
|
| 3 |
Σu |
2251 |
2133 |
1.97 |
|
|
|
| 4 |
Πg |
533 |
505 |
0.00 |
|
|
|
| 4 |
Πg |
533 |
505 |
0.00 |
|
|
|
| 5 |
Πu |
248 |
235 |
21.85 |
|
|
|
| 5 |
Πu |
248 |
235 |
21.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3566.9 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 3379.3 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.