Vibrational Frequencies calculated at MP2/3-21G
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 |
605 |
577 |
0.00 |
59.64 |
0.34 |
0.51 |
2 |
Σu |
1499 |
1431 |
458.67 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
368 |
351 |
6.01 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
368 |
351 |
6.01 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1419.5 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1355.0 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.