Vibrational Frequencies calculated at CCD/TZVP
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 |
3323 |
3150 |
0.00 |
|
|
|
2 |
Ag |
1658 |
1572 |
0.00 |
|
|
|
3 |
Ag |
1631 |
1546 |
0.00 |
|
|
|
4 |
Au |
1361 |
1290 |
87.48 |
|
|
|
5 |
Bu |
3353 |
3179 |
30.05 |
|
|
|
6 |
Bu |
1370 |
1299 |
74.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6348.0 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 6017.9 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.