Vibrational Frequencies calculated at QCISD/6-31G**
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 |
2373 |
0.00 |
|
|
|
2 |
Σg |
1436 |
1351 |
0.00 |
|
|
|
3 |
Σg |
556 |
523 |
0.00 |
|
|
|
4 |
Σu |
2394 |
2254 |
280.43 |
|
|
|
5 |
Σu |
1085 |
1022 |
252.65 |
|
|
|
6 |
Πg |
483 |
455 |
0.00 |
|
|
|
6 |
Πg |
483 |
455 |
0.00 |
|
|
|
7 |
Πg |
301 |
284 |
0.00 |
|
|
|
7 |
Πg |
301 |
284 |
0.00 |
|
|
|
8 |
Πu |
351 |
331 |
3.12 |
|
|
|
8 |
Πu |
351 |
331 |
3.12 |
|
|
|
9 |
Πu |
116 |
109 |
0.09 |
|
|
|
9 |
Πu |
116 |
109 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5246.8 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 4939.4 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.