Vibrational Frequencies calculated at MP3=FULL/3-21G*
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 |
2688 |
2688 |
23.22 |
|
|
|
2 |
A1 |
2116 |
2116 |
104.18 |
|
|
|
3 |
A1 |
1311 |
1311 |
71.97 |
|
|
|
4 |
A1 |
830 |
830 |
35.65 |
|
|
|
5 |
A2 |
919 |
919 |
0.00 |
|
|
|
6 |
B1 |
2821 |
2821 |
61.65 |
|
|
|
7 |
B1 |
1104 |
1104 |
0.70 |
|
|
|
8 |
B2 |
2050 |
2050 |
4.47 |
|
|
|
9 |
B2 |
743 |
743 |
1.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7290.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7290.4 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.