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 |
A |
880 |
833 |
7.46 |
|
|
|
2 |
A |
695 |
658 |
3.26 |
|
|
|
3 |
A |
356 |
337 |
0.19 |
|
|
|
4 |
A |
120 |
114 |
0.26 |
|
|
|
5 |
B |
715 |
677 |
9.05 |
|
|
|
6 |
B |
474 |
449 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1619.6 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 1534.0 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.