Vibrational Frequencies calculated at QCISD(T)/6-311+G(3df,2p)
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 |
2437 |
2324 |
|
|
|
|
2 |
Σg |
1421 |
1356 |
|
|
|
|
3 |
Σg |
549 |
523 |
|
|
|
|
4 |
Σu |
2325 |
2217 |
|
|
|
|
5 |
Σu |
1077 |
1027 |
|
|
|
|
6 |
Πg |
441 |
421 |
|
|
|
|
6 |
Πg |
441 |
421 |
|
|
|
|
7 |
Πg |
306 |
291 |
|
|
|
|
7 |
Πg |
306 |
291 |
|
|
|
|
8 |
Πu |
359 |
342 |
|
|
|
|
8 |
Πu |
359 |
342 |
|
|
|
|
9 |
Πu |
106 |
101 |
|
|
|
|
9 |
Πu |
106 |
101 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5115.7 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 4878.9 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.