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' |
1763 |
1685 |
|
|
|
|
2 |
A' |
923 |
883 |
|
|
|
|
3 |
A' |
769 |
735 |
|
|
|
|
4 |
A' |
414 |
396 |
|
|
|
|
5 |
A' |
280 |
267 |
|
|
|
|
6 |
A" |
341 |
326 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2244.9 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 2146.2 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.