Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
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 |
2359 |
2218 |
0.00 |
|
|
|
2 |
Σg |
804 |
756 |
0.00 |
|
|
|
3 |
Σu |
2444 |
2298 |
4047.59 |
|
|
|
4 |
Σu |
1713 |
1610 |
111.39 |
|
|
|
5 |
Πg |
617 |
580 |
0.00 |
|
|
|
5 |
Πg |
617 |
580 |
0.00 |
|
|
|
6 |
Πu |
591 |
556 |
85.02 |
|
|
|
6 |
Πu |
591 |
556 |
85.02 |
|
|
|
7 |
Πu |
40 |
38 |
1.55 |
|
|
|
7 |
Πu |
40 |
38 |
1.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4907.5 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 4614.5 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.