Vibrational Frequencies calculated at MP2=FULL/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 |
2389 |
2270 |
0.00 |
315.78 |
0.33 |
0.49 |
2 |
Σg |
1348 |
1281 |
0.00 |
23.77 |
0.34 |
0.51 |
3 |
Σg |
524 |
498 |
0.00 |
4.64 |
0.23 |
0.38 |
4 |
Σu |
2244 |
2132 |
147.08 |
0.00 |
0.00 |
0.00 |
5 |
Σu |
981 |
932 |
157.74 |
0.00 |
0.00 |
0.00 |
6 |
Πg |
233 |
221 |
0.00 |
4.09 |
0.75 |
0.86 |
6 |
Πg |
233 |
221 |
0.00 |
4.09 |
0.75 |
0.86 |
7 |
Πg |
711i |
675i |
0.00 |
38.29 |
0.75 |
0.86 |
7 |
Πg |
711i |
675i |
0.00 |
38.29 |
0.75 |
0.86 |
8 |
Πu |
116 |
110 |
0.77 |
0.00 |
0.00 |
0.00 |
8 |
Πu |
116 |
110 |
0.77 |
0.00 |
0.00 |
0.00 |
9 |
Πu |
188i |
178i |
0.89 |
0.00 |
0.00 |
0.00 |
9 |
Πu |
188i |
178i |
0.89 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 3192.9 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 3033.6 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.