Vibrational Frequencies calculated at MP3=FULL/TZVP
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 |
2360 |
2203 |
56.61 |
|
|
|
2 |
A1 |
993 |
927 |
158.02 |
|
|
|
3 |
A1 |
873 |
815 |
85.75 |
|
|
|
4 |
A1 |
312 |
291 |
22.84 |
|
|
|
5 |
A2 |
737 |
688 |
0.00 |
|
|
|
6 |
B1 |
2375 |
2217 |
145.46 |
|
|
|
7 |
B1 |
723 |
675 |
164.29 |
|
|
|
8 |
B2 |
983 |
918 |
379.39 |
|
|
|
9 |
B2 |
914 |
853 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5134.3 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 4793.9 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.