Vibrational Frequencies calculated at CCD/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 |
2163 |
2076 |
39.43 |
|
|
|
2 |
A1 |
987 |
947 |
252.79 |
|
|
|
3 |
A1 |
802 |
770 |
25.59 |
|
|
|
4 |
E |
2183 |
2095 |
165.86 |
|
|
|
5 |
E |
2183 |
2095 |
165.86 |
|
|
|
6 |
E |
916 |
879 |
104.94 |
|
|
|
7 |
E |
916 |
879 |
104.94 |
|
|
|
8 |
E |
701 |
673 |
65.55 |
|
|
|
9 |
E |
701 |
673 |
65.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5776.2 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 5542.2 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.