Vibrational Frequencies calculated at MP2=FULL/6-31G*
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 |
3062 |
2885 |
53.91 |
|
|
|
2 |
A1 |
1161 |
1094 |
27.36 |
|
|
|
3 |
A1 |
616 |
580 |
17.37 |
|
|
|
4 |
E |
3153 |
2970 |
36.48 |
|
|
|
4 |
E |
3153 |
2970 |
36.48 |
|
|
|
5 |
E |
1530 |
1441 |
6.65 |
|
|
|
5 |
E |
1530 |
1441 |
6.65 |
|
|
|
6 |
E |
496 |
468 |
230.31 |
|
|
|
6 |
E |
496 |
468 |
230.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7598.6 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7159.4 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.