Vibrational Frequencies calculated at MP2/TZVP
| 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 |
1341 |
1271 |
0.00 |
29.61 |
0.19 |
0.32 |
| 2 |
Σu |
2438 |
2311 |
568.84 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
664 |
629 |
27.30 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
664 |
629 |
27.30 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2553.2 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2420.1 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.