Vibrational Frequencies calculated at CCD/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 |
2305 |
2186 |
31.81 |
|
|
|
2 |
A1 |
1002 |
950 |
257.90 |
|
|
|
3 |
A1 |
869 |
824 |
81.63 |
|
|
|
4 |
E |
2314 |
2194 |
147.57 |
|
|
|
5 |
E |
2314 |
2194 |
147.57 |
|
|
|
6 |
E |
979 |
928 |
114.61 |
|
|
|
7 |
E |
979 |
928 |
114.61 |
|
|
|
8 |
E |
732 |
694 |
65.43 |
|
|
|
9 |
E |
732 |
694 |
65.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6113.3 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5795.4 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.