Vibrational Frequencies calculated at MP2/LANL2DZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
734 |
707 |
66.71 |
|
|
|
2 |
A1 |
359 |
346 |
88.27 |
|
|
|
3 |
E |
848 |
816 |
154.90 |
|
|
|
3 |
E |
848 |
816 |
154.90 |
|
|
|
4 |
E |
247 |
238 |
20.41 |
|
|
|
4 |
E |
247 |
238 |
20.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1640.9 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1580.4 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.