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 |
563 |
533 |
0.04 |
|
|
|
2 |
A1 |
373 |
353 |
0.18 |
|
|
|
3 |
E |
741 |
702 |
35.95 |
|
|
|
3 |
E |
741 |
702 |
35.96 |
|
|
|
4 |
E |
276 |
262 |
0.15 |
|
|
|
4 |
E |
276 |
262 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1485.2 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 1406.8 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.