Vibrational Frequencies calculated at CCD/cc-pCVTZ
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 |
2444 |
2444 |
27.33 |
|
|
|
2 |
A1 |
1035 |
1035 |
20.45 |
|
|
|
3 |
E |
2452 |
2452 |
62.61 |
|
|
|
3 |
E |
2452 |
2452 |
62.61 |
|
|
|
4 |
E |
1162 |
1162 |
12.78 |
|
|
|
4 |
E |
1162 |
1162 |
12.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5354.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5354.0 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.