Vibrational Frequencies calculated at MP3=FULL/6-31G*
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 |
2013 |
1889 |
424.72 |
|
|
|
2 |
A1 |
1156 |
1085 |
141.20 |
|
|
|
3 |
A1 |
914 |
858 |
181.97 |
|
|
|
4 |
A1 |
768 |
721 |
72.87 |
|
|
|
5 |
B1 |
815 |
765 |
49.51 |
|
|
|
6 |
B1 |
305 |
286 |
78.48 |
|
|
|
7 |
B2 |
1290 |
1211 |
456.11 |
|
|
|
8 |
B2 |
825 |
775 |
45.83 |
|
|
|
9 |
B2 |
592 |
555 |
0.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4339.4 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 4071.7 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.