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 |
Σ |
3526 |
3315 |
89.05 |
|
|
|
2 |
Σ |
2222 |
2089 |
15.58 |
|
|
|
3 |
Σ |
618 |
582 |
0.90 |
|
|
|
4 |
Π |
660 |
620 |
36.53 |
|
|
|
4 |
Π |
660 |
620 |
36.53 |
|
|
|
5 |
Π |
314 |
295 |
5.42 |
|
|
|
5 |
Π |
314 |
295 |
5.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4156.1 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 3908.0 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.