Vibrational Frequencies calculated at MP3/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 |
2363 |
2210 |
56.80 |
|
|
|
2 |
A1 |
992 |
928 |
157.99 |
|
|
|
3 |
A1 |
872 |
815 |
85.32 |
|
|
|
4 |
A1 |
312 |
291 |
22.79 |
|
|
|
5 |
A2 |
736 |
689 |
0.00 |
|
|
|
6 |
B1 |
2377 |
2223 |
145.20 |
|
|
|
7 |
B1 |
723 |
676 |
163.97 |
|
|
|
8 |
B2 |
983 |
919 |
379.28 |
|
|
|
9 |
B2 |
913 |
854 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5134.8 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 4802.1 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.