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 |
2361 |
2239 |
57.38 |
186.84 |
0.07 |
0.12 |
| 2 |
A1 |
1016 |
964 |
135.52 |
5.25 |
0.72 |
0.84 |
| 3 |
A1 |
873 |
828 |
69.55 |
5.30 |
0.11 |
0.20 |
| 4 |
A1 |
320 |
304 |
18.39 |
0.48 |
0.71 |
0.83 |
| 5 |
A2 |
753 |
714 |
0.00 |
6.60 |
0.75 |
0.86 |
| 6 |
B1 |
2368 |
2246 |
143.67 |
30.19 |
0.75 |
0.86 |
| 7 |
B1 |
725 |
687 |
137.56 |
2.56 |
0.75 |
0.86 |
| 8 |
B2 |
999 |
947 |
309.26 |
0.09 |
0.75 |
0.86 |
| 9 |
B2 |
918 |
870 |
1.93 |
4.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5166.3 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 4899.8 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.