Vibrational Frequencies calculated at CCD/6-311G**
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 |
1931 |
1844 |
335.80 |
|
|
|
2 |
A1 |
434 |
414 |
7.78 |
|
|
|
3 |
A1 |
185 |
176 |
0.21 |
|
|
|
4 |
B1 |
528 |
504 |
4.32 |
|
|
|
5 |
B2 |
785 |
750 |
478.00 |
|
|
|
6 |
B2 |
365 |
349 |
1.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2113.2 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2018.4 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.