Vibrational Frequencies calculated at MP3/cc-pVTZ
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 |
573 |
541 |
0.03 |
|
|
|
2 |
A1 |
371 |
351 |
0.15 |
|
|
|
3 |
E |
740 |
699 |
40.70 |
|
|
|
3 |
E |
740 |
699 |
40.71 |
|
|
|
4 |
E |
275 |
260 |
0.14 |
|
|
|
4 |
E |
275 |
260 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1487.4 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 1405.1 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.