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 |
Σg |
2226 |
2114 |
0.00 |
137.79 |
0.43 |
0.60 |
| 2 |
Σg |
770 |
731 |
0.00 |
77.67 |
0.19 |
0.33 |
| 3 |
Σu |
2437 |
2314 |
2893.43 |
0.00 |
0.50 |
0.66 |
| 4 |
Σu |
1606 |
1526 |
100.54 |
0.00 |
0.00 |
0.00 |
| 5 |
Πg |
579 |
550 |
0.00 |
1.05 |
0.75 |
0.86 |
| 5 |
Πg |
579 |
550 |
0.00 |
1.05 |
0.75 |
0.86 |
| 6 |
Πu |
542 |
515 |
32.45 |
0.00 |
0.75 |
0.86 |
| 6 |
Πu |
542 |
515 |
32.45 |
0.00 |
0.75 |
0.86 |
| 7 |
Πu |
47 |
45 |
0.02 |
0.00 |
0.75 |
0.86 |
| 7 |
Πu |
47 |
45 |
0.02 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4686.9 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 4451.1 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.