Vibrational Frequencies calculated at MP2/SDD
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
994 |
960 |
397.66 |
2.75 |
0.58 |
0.74 |
2 |
A1 |
667 |
644 |
25.09 |
6.85 |
0.00 |
0.00 |
3 |
A1 |
415 |
401 |
0.95 |
8.42 |
0.40 |
0.57 |
4 |
E |
1069 |
1032 |
305.56 |
1.01 |
0.75 |
0.86 |
4 |
E |
1069 |
1032 |
305.56 |
1.01 |
0.75 |
0.86 |
5 |
E |
483 |
466 |
5.55 |
2.83 |
0.75 |
0.86 |
5 |
E |
483 |
466 |
5.55 |
2.83 |
0.75 |
0.86 |
6 |
E |
305 |
294 |
0.17 |
3.00 |
0.75 |
0.86 |
6 |
E |
305 |
294 |
0.17 |
3.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2894.3 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2793.8 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.