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 |
2520 |
2372 |
0.00 |
|
|
|
2 |
Σg |
1445 |
1360 |
0.00 |
|
|
|
3 |
Σg |
557 |
524 |
0.00 |
|
|
|
4 |
Σu |
2397 |
2256 |
360.82 |
|
|
|
5 |
Σu |
1103 |
1038 |
285.49 |
|
|
|
6 |
Πg |
441 |
415 |
0.00 |
|
|
|
6 |
Πg |
441 |
415 |
0.00 |
|
|
|
7 |
Πg |
322 |
303 |
0.00 |
|
|
|
7 |
Πg |
322 |
303 |
0.00 |
|
|
|
8 |
Πu |
395 |
371 |
2.47 |
|
|
|
8 |
Πu |
395 |
371 |
2.47 |
|
|
|
9 |
Πu |
111 |
104 |
0.38 |
|
|
|
9 |
Πu |
111 |
104 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5279.4 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 4969.0 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.