Vibrational Frequencies calculated at CCSD(T)/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 |
A' |
1748 |
1658 |
|
|
|
|
| 2 |
A' |
927 |
879 |
|
|
|
|
| 3 |
A' |
778 |
738 |
|
|
|
|
| 4 |
A' |
457 |
433 |
|
|
|
|
| 5 |
A' |
293 |
278 |
|
|
|
|
| 6 |
A" |
363 |
344 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2282.6 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 2165.0 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.