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 |
1332 |
1265 |
0.00 |
33.18 |
0.13 |
0.22 |
| 2 |
Σu |
2412 |
2291 |
582.28 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
663 |
630 |
23.14 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
663 |
630 |
23.14 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2535.4 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 2407.8 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.