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 |
1979 |
1876 |
474.80 |
|
|
|
2 |
A1 |
1122 |
1064 |
135.87 |
|
|
|
3 |
A1 |
908 |
861 |
206.69 |
|
|
|
4 |
A1 |
782 |
742 |
77.79 |
|
|
|
5 |
B1 |
816 |
774 |
44.00 |
|
|
|
6 |
B1 |
304 |
288 |
84.33 |
|
|
|
7 |
B2 |
1231 |
1167 |
509.08 |
|
|
|
8 |
B2 |
800 |
758 |
38.45 |
|
|
|
9 |
B2 |
596 |
565 |
2.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4269.1 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 4047.1 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.