Vibrational Frequencies calculated at MP2=FULL/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 |
441 |
422 |
0.92 |
6.18 |
0.00 |
0.00 |
2 |
A1 |
229 |
220 |
0.34 |
7.63 |
0.10 |
0.18 |
3 |
E |
632 |
605 |
16.19 |
2.02 |
0.75 |
0.86 |
3 |
E |
632 |
605 |
16.19 |
2.02 |
0.75 |
0.86 |
4 |
E |
160 |
153 |
0.17 |
2.85 |
0.75 |
0.86 |
4 |
E |
160 |
153 |
0.17 |
2.85 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1127.1 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 1078.8 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.