Vibrational Frequencies calculated at MP3=FULL/6-31+G**
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 |
3280 |
3056 |
26.75 |
|
|
|
2 |
A1 |
1168 |
1088 |
108.59 |
|
|
|
3 |
A1 |
702 |
654 |
16.66 |
|
|
|
4 |
E |
1448 |
1349 |
74.78 |
|
|
|
4 |
E |
1448 |
1349 |
74.77 |
|
|
|
5 |
E |
1217 |
1133 |
287.45 |
|
|
|
5 |
E |
1217 |
1133 |
287.45 |
|
|
|
6 |
E |
509 |
474 |
4.06 |
|
|
|
6 |
E |
509 |
474 |
4.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5749.0 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5355.7 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.