Vibrational Frequencies calculated at CCSD=FULL/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 |
A1 |
1143 |
1076 |
113.28 |
|
|
|
2 |
A1 |
425 |
400 |
0.04 |
|
|
|
3 |
A1 |
241 |
227 |
0.16 |
|
|
|
4 |
E |
819 |
771 |
144.61 |
|
|
|
4 |
E |
819 |
771 |
144.61 |
|
|
|
5 |
E |
328 |
308 |
0.46 |
|
|
|
5 |
E |
328 |
308 |
0.46 |
|
|
|
6 |
E |
164 |
154 |
0.00 |
|
|
|
6 |
E |
164 |
154 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2214.2 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 2084.9 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.