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 |
A' |
1104 |
1049 |
206.98 |
1.28 |
0.74 |
0.85 |
2 |
A' |
564 |
536 |
24.01 |
17.97 |
0.09 |
0.16 |
3 |
A' |
428 |
407 |
3.00 |
6.32 |
0.41 |
0.58 |
4 |
A' |
262 |
249 |
0.27 |
8.16 |
0.62 |
0.76 |
5 |
A" |
831 |
790 |
294.31 |
4.03 |
0.75 |
0.86 |
6 |
A" |
349 |
331 |
0.61 |
4.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1769.1 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1680.8 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.