Vibrational Frequencies calculated at CCSD/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 |
2303 |
2168 |
0.00 |
|
|
|
| 2 |
Σg |
790 |
744 |
0.00 |
|
|
|
| 3 |
Σu |
2400 |
2259 |
3960.90 |
|
|
|
| 4 |
Σu |
1674 |
1575 |
86.85 |
|
|
|
| 5 |
Πg |
610 |
574 |
0.00 |
|
|
|
| 5 |
Πg |
610 |
574 |
0.00 |
|
|
|
| 6 |
Πu |
571 |
538 |
67.37 |
|
|
|
| 6 |
Πu |
571 |
538 |
67.37 |
|
|
|
| 7 |
Πu |
48i |
45i |
1.02 |
|
|
|
| 7 |
Πu |
48i |
45i |
1.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4716.7 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 4439.3 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.