Vibrational Frequencies calculated at CCSD(T)=FULL/TZVP
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' |
1300 |
1243 |
|
|
|
|
2 |
A' |
771 |
737 |
|
|
|
|
3 |
A' |
495 |
473 |
|
|
|
|
4 |
A' |
354 |
338 |
|
|
|
|
5 |
A" |
715 |
684 |
|
|
|
|
6 |
A" |
365 |
349 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1999.5 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 1911.5 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.