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 |
2350 |
2225 |
72.91 |
|
|
|
2 |
A1 |
1016 |
962 |
184.42 |
|
|
|
3 |
A1 |
892 |
844 |
50.91 |
|
|
|
4 |
A1 |
327 |
309 |
20.98 |
|
|
|
5 |
A2 |
767 |
726 |
0.00 |
|
|
|
6 |
B1 |
2363 |
2236 |
189.73 |
|
|
|
7 |
B1 |
744 |
704 |
157.77 |
|
|
|
8 |
B2 |
1046 |
990 |
357.14 |
|
|
|
9 |
B2 |
935 |
885 |
0.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5220.1 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4940.8 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.