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 |
Σ |
3963 |
3706 |
201.17 |
|
|
|
2 |
Σ |
2938 |
2747 |
13.87 |
|
|
|
3 |
Σ |
1880 |
1758 |
47.38 |
|
|
|
4 |
Π |
761 |
712 |
0.90 |
|
|
|
4 |
Π |
761 |
712 |
0.90 |
|
|
|
5 |
Π |
439 |
411 |
147.86 |
|
|
|
5 |
Π |
439 |
411 |
147.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5590.1 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 5227.9 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.