Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
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 |
342 |
322 |
0.70 |
|
|
|
2 |
A1 |
246 |
231 |
0.62 |
|
|
|
3 |
E |
805 |
757 |
120.31 |
|
|
|
3 |
E |
805 |
757 |
120.31 |
|
|
|
4 |
E |
164 |
154 |
0.01 |
|
|
|
4 |
E |
164 |
154 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1262.7 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 1187.3 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.