Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVTZ
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' |
2692 |
2611 |
|
|
|
|
2 |
A' |
2211 |
2144 |
|
|
|
|
3 |
A' |
976 |
947 |
|
|
|
|
4 |
A' |
689 |
668 |
|
|
|
|
5 |
A' |
321 |
311 |
|
|
|
|
6 |
A" |
382 |
371 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3635.7 cm
-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 3526.3 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.