Vibrational Frequencies calculated at MP2/6-31G*
| 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 |
1333 |
1257 |
0.00 |
24.95 |
0.23 |
0.38 |
| 2 |
Σu |
2448 |
2308 |
452.89 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
636 |
600 |
25.53 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
636 |
600 |
25.53 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2526.4 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2382.4 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.