Vibrational Frequencies calculated at MP2/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 |
2325 |
2205 |
32.83 |
269.56 |
0.03 |
0.05 |
| 2 |
A1 |
1022 |
969 |
213.57 |
1.66 |
0.75 |
0.86 |
| 3 |
A1 |
882 |
837 |
65.52 |
4.66 |
0.30 |
0.46 |
| 4 |
E |
2327 |
2207 |
141.87 |
47.51 |
0.75 |
0.86 |
| 4 |
E |
2327 |
2207 |
141.87 |
47.51 |
0.75 |
0.86 |
| 5 |
E |
997 |
945 |
97.02 |
6.88 |
0.75 |
0.86 |
| 5 |
E |
997 |
945 |
97.02 |
6.88 |
0.75 |
0.86 |
| 6 |
E |
742 |
704 |
59.89 |
5.78 |
0.75 |
0.86 |
| 6 |
E |
742 |
704 |
59.89 |
5.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6180.1 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5861.2 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.