Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
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 |
1120 |
1064 |
473.55 |
1.39 |
0.53 |
0.69 |
2 |
A1 |
795 |
755 |
30.87 |
9.75 |
0.01 |
0.01 |
3 |
A1 |
487 |
462 |
0.00 |
5.01 |
0.22 |
0.36 |
4 |
E |
1229 |
1167 |
282.49 |
1.27 |
0.75 |
0.86 |
4 |
E |
1229 |
1167 |
282.49 |
1.27 |
0.75 |
0.86 |
5 |
E |
567 |
538 |
1.46 |
0.68 |
0.75 |
0.86 |
5 |
E |
567 |
538 |
1.46 |
0.68 |
0.75 |
0.86 |
6 |
E |
352 |
335 |
0.00 |
0.72 |
0.75 |
0.86 |
6 |
E |
352 |
335 |
0.00 |
0.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3348.6 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 3180.2 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.