Vibrational Frequencies calculated at CCD/6-31G(2df,p)
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 |
3489 |
3305 |
4.47 |
|
|
|
2 |
A1 |
1660 |
1572 |
50.64 |
|
|
|
3 |
A1 |
1470 |
1393 |
21.74 |
|
|
|
4 |
B1 |
744 |
705 |
173.31 |
|
|
|
5 |
B2 |
3572 |
3383 |
15.63 |
|
|
|
6 |
B2 |
1038 |
983 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5986.5 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 5670.4 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.