Vibrational Frequencies calculated at QCISD(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 |
A1' |
687 |
664 |
|
|
|
|
2 |
A2" |
297 |
287 |
|
|
|
|
3 |
E' |
949 |
917 |
|
|
|
|
3 |
E' |
949 |
917 |
|
|
|
|
4 |
E' |
243 |
235 |
|
|
|
|
4 |
E' |
242 |
234 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1683.3 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 1627.5 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.