Vibrational Frequencies calculated at MP2/STO-3G
| 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 |
707 |
617 |
0.00 |
34.40 |
0.30 |
0.46 |
| 2 |
Σu |
1850 |
1613 |
214.96 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
385 |
336 |
0.31 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
385 |
336 |
0.31 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1664.2 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 1451.0 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.