Vibrational Frequencies calculated at MP2=FULL/aug-cc-pCVTZ
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 |
2323 |
2323 |
33.64 |
303.01 |
0.02 |
0.04 |
2 |
A1 |
1018 |
1018 |
201.27 |
1.10 |
0.74 |
0.85 |
3 |
A1 |
873 |
873 |
76.80 |
5.22 |
0.25 |
0.40 |
4 |
E |
2328 |
2328 |
140.27 |
45.67 |
0.75 |
0.86 |
4 |
E |
2328 |
2328 |
140.27 |
45.67 |
0.75 |
0.86 |
5 |
E |
996 |
996 |
91.78 |
4.93 |
0.75 |
0.86 |
5 |
E |
996 |
996 |
91.78 |
4.93 |
0.75 |
0.86 |
6 |
E |
743 |
743 |
57.48 |
4.50 |
0.75 |
0.86 |
6 |
E |
743 |
743 |
57.48 |
4.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6173.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6173.4 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.