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 |
1864 |
1737 |
602.01 |
|
|
|
2 |
A1 |
959 |
894 |
106.30 |
|
|
|
3 |
A1 |
849 |
791 |
27.42 |
|
|
|
4 |
A1 |
546 |
509 |
119.67 |
|
|
|
5 |
B1 |
841 |
783 |
24.95 |
|
|
|
6 |
B1 |
173 |
161 |
49.36 |
|
|
|
7 |
B2 |
1131 |
1054 |
602.72 |
|
|
|
8 |
B2 |
709 |
660 |
0.59 |
|
|
|
9 |
B2 |
512 |
477 |
9.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3792.2 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3532.8 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.