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 |
A' |
1179 |
1120 |
229.55 |
1.57 |
0.69 |
0.82 |
2 |
A' |
639 |
606 |
8.63 |
12.63 |
0.04 |
0.09 |
3 |
A' |
479 |
455 |
0.48 |
1.80 |
0.26 |
0.41 |
4 |
A' |
290 |
275 |
0.00 |
2.31 |
0.53 |
0.69 |
5 |
A" |
954 |
906 |
285.33 |
0.81 |
0.75 |
0.86 |
6 |
A" |
389 |
369 |
0.55 |
1.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1964.9 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 1866.1 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.