Vibrational Frequencies calculated at MP3/TZVP
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 |
338 |
317 |
0.52 |
|
|
|
2 |
A1 |
242 |
227 |
0.48 |
|
|
|
3 |
E |
798 |
747 |
122.84 |
|
|
|
3 |
E |
798 |
747 |
122.84 |
|
|
|
4 |
E |
163 |
153 |
0.01 |
|
|
|
4 |
E |
163 |
153 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1251.8 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1170.6 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.