Vibrational Frequencies calculated at CCSD/6-31+G**
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 |
2453 |
2291 |
74.88 |
|
|
|
2 |
A1 |
842 |
787 |
91.02 |
|
|
|
3 |
A1 |
418 |
390 |
80.30 |
|
|
|
4 |
E |
991 |
925 |
308.83 |
|
|
|
4 |
E |
991 |
925 |
308.83 |
|
|
|
5 |
E |
857 |
800 |
20.08 |
|
|
|
5 |
E |
857 |
800 |
20.08 |
|
|
|
6 |
E |
299 |
279 |
15.67 |
|
|
|
6 |
E |
299 |
279 |
15.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4003.3 cm
-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 3738.3 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.