Vibrational Frequencies calculated at MP2/6-31G
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 |
726 |
694 |
52.39 |
|
|
|
2 |
A1 |
317 |
303 |
39.56 |
|
|
|
3 |
E |
726 |
694 |
84.10 |
|
|
|
3 |
E |
726 |
694 |
84.10 |
|
|
|
4 |
E |
242 |
232 |
8.23 |
|
|
|
4 |
E |
242 |
232 |
8.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1489.2 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 1424.8 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.