Vibrational Frequencies calculated at MP2/cc-pVTZ
| 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 |
2319 |
2202 |
32.63 |
254.40 |
0.03 |
0.07 |
| 2 |
A1 |
1022 |
971 |
218.62 |
3.62 |
0.75 |
0.86 |
| 3 |
A1 |
881 |
837 |
64.26 |
4.40 |
0.34 |
0.51 |
| 4 |
E |
2323 |
2206 |
149.80 |
52.35 |
0.75 |
0.86 |
| 4 |
E |
2323 |
2206 |
149.80 |
52.35 |
0.75 |
0.86 |
| 5 |
E |
996 |
945 |
101.25 |
9.84 |
0.75 |
0.86 |
| 5 |
E |
996 |
945 |
101.25 |
9.84 |
0.75 |
0.86 |
| 6 |
E |
742 |
704 |
62.10 |
8.05 |
0.75 |
0.86 |
| 6 |
E |
742 |
704 |
62.10 |
8.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6171.5 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 5859.9 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.