Vibrational Frequencies calculated at MP2=FULL/6-31+G**
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 |
1323 |
1242 |
0.00 |
32.92 |
0.19 |
0.32 |
2 |
Σu |
2420 |
2272 |
568.90 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
650 |
610 |
25.65 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
650 |
610 |
25.65 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2520.9 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 2367.6 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.