Vibrational Frequencies calculated at MP3=FULL/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3239 |
3239 |
1.46 |
|
|
|
2 |
A |
1393 |
1393 |
15.42 |
|
|
|
3 |
A |
1288 |
1288 |
62.25 |
|
|
|
4 |
A |
1188 |
1188 |
150.81 |
|
|
|
5 |
A |
833 |
833 |
173.24 |
|
|
|
6 |
A |
706 |
706 |
29.99 |
|
|
|
7 |
A |
441 |
441 |
0.81 |
|
|
|
8 |
A |
338 |
338 |
0.48 |
|
|
|
9 |
A |
237 |
237 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4830.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4830.9 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.