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 |
Ag |
3328 |
3152 |
0.00 |
|
|
|
2 |
Ag |
1666 |
1578 |
0.00 |
|
|
|
3 |
Ag |
1635 |
1549 |
0.00 |
|
|
|
4 |
Au |
1359 |
1287 |
95.95 |
|
|
|
5 |
Bu |
3358 |
3180 |
20.22 |
|
|
|
6 |
Bu |
1372 |
1300 |
100.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6358.7 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 6023.0 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.