Vibrational Frequencies calculated at MP3=FULL/6-311G*
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 |
1904 |
1904 |
542.47 |
|
|
|
2 |
A1 |
969 |
969 |
96.85 |
|
|
|
3 |
A1 |
859 |
859 |
23.14 |
|
|
|
4 |
A1 |
556 |
556 |
109.10 |
|
|
|
5 |
B1 |
854 |
854 |
27.00 |
|
|
|
6 |
B1 |
168 |
168 |
51.33 |
|
|
|
7 |
B2 |
1131 |
1131 |
586.44 |
|
|
|
8 |
B2 |
721 |
721 |
0.18 |
|
|
|
9 |
B2 |
522 |
522 |
5.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3841.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3841.9 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.