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 |
3568 |
3380 |
0.27 |
|
|
|
2 |
A1 |
1596 |
1512 |
23.23 |
|
|
|
3 |
A1 |
861 |
816 |
82.67 |
|
|
|
4 |
B1 |
374 |
354 |
122.44 |
|
|
|
5 |
B2 |
3648 |
3455 |
0.70 |
|
|
|
6 |
B2 |
376 |
356 |
114.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5211.6 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 4936.5 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.