Vibrational Frequencies calculated at CCSD=FULL/6-31G*
| 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' |
1923 |
1826 |
0.00 |
|
|
|
| 2 |
A2" |
703 |
668 |
178.83 |
|
|
|
| 3 |
E' |
1923 |
1826 |
206.06 |
|
|
|
| 3 |
E' |
1923 |
1826 |
206.06 |
|
|
|
| 4 |
E' |
747 |
709 |
128.33 |
|
|
|
| 4 |
E' |
747 |
709 |
128.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3982.6 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 3782.7 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.