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 |
2424 |
2302 |
62.81 |
95.82 |
0.09 |
0.16 |
2 |
A1 |
852 |
809 |
79.22 |
8.01 |
0.00 |
0.00 |
3 |
A1 |
418 |
397 |
69.04 |
0.49 |
0.51 |
0.68 |
4 |
E |
998 |
948 |
265.75 |
0.49 |
0.75 |
0.86 |
4 |
E |
998 |
948 |
265.75 |
0.49 |
0.75 |
0.86 |
5 |
E |
856 |
813 |
19.66 |
3.64 |
0.75 |
0.86 |
5 |
E |
856 |
813 |
19.66 |
3.64 |
0.75 |
0.86 |
6 |
E |
301 |
286 |
12.29 |
0.34 |
0.75 |
0.86 |
6 |
E |
301 |
286 |
12.29 |
0.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4001.4 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 3800.1 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.