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' |
1045 |
991 |
|
|
|
|
2 |
A' |
655 |
621 |
|
|
|
|
3 |
A' |
514 |
487 |
|
|
|
|
4 |
A' |
366 |
348 |
|
|
|
|
5 |
A" |
1203 |
1141 |
|
|
|
|
6 |
A" |
315 |
299 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2048.7 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 1943.2 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.