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 |
A1 |
2305 |
2305 |
55.90 |
|
|
|
2 |
A1 |
978 |
978 |
283.43 |
|
|
|
3 |
A1 |
562 |
562 |
73.33 |
|
|
|
4 |
E |
2315 |
2315 |
107.17 |
|
|
|
4 |
E |
2315 |
2315 |
107.17 |
|
|
|
5 |
E |
982 |
982 |
67.28 |
|
|
|
5 |
E |
982 |
982 |
67.28 |
|
|
|
6 |
E |
679 |
679 |
28.88 |
|
|
|
6 |
E |
679 |
679 |
28.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5897.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5897.2 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.