Vibrational Frequencies calculated at CCSD(T)=FULL/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' |
3713 |
3578 |
|
|
|
|
2 |
A' |
2031 |
1958 |
|
|
|
|
3 |
A' |
873 |
841 |
|
|
|
|
4 |
A' |
593 |
571 |
|
|
|
|
5 |
A' |
446 |
430 |
|
|
|
|
6 |
A" |
483 |
465 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4068.9 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 3921.2 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.