Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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 |
2263 |
2137 |
0.00 |
|
|
|
2 |
Σg |
2051 |
1937 |
0.00 |
|
|
|
3 |
Σg |
606 |
572 |
0.00 |
|
|
|
4 |
Σu |
2175 |
2055 |
3.84 |
|
|
|
5 |
Σu |
1168 |
1103 |
2.01 |
|
|
|
6 |
Πg |
526 |
497 |
0.00 |
|
|
|
6 |
Πg |
526 |
497 |
0.00 |
|
|
|
7 |
Πg |
258 |
244 |
0.00 |
|
|
|
7 |
Πg |
258 |
244 |
0.00 |
|
|
|
8 |
Πu |
495 |
468 |
7.31 |
|
|
|
8 |
Πu |
495 |
468 |
7.31 |
|
|
|
9 |
Πu |
109 |
103 |
10.28 |
|
|
|
9 |
Πu |
109 |
103 |
10.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5519.3 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 5213.0 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.