Vibrational Frequencies calculated at MP3/Def2TZVPP
| 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 |
3947 |
3947 |
197.59 |
|
|
|
| 2 |
Σ |
2913 |
2913 |
15.36 |
|
|
|
| 3 |
Σ |
1874 |
1874 |
51.05 |
|
|
|
| 4 |
Π |
756 |
756 |
0.56 |
|
|
|
| 4 |
Π |
756 |
756 |
0.56 |
|
|
|
| 5 |
Π |
514 |
514 |
128.22 |
|
|
|
| 5 |
Π |
514 |
514 |
128.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5636.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5636.1 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.