Vibrational Frequencies calculated at QCISD(T)/aug-cc-pVDZ
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 |
451 |
441 |
|
|
|
|
2 |
A1 |
206 |
201 |
|
|
|
|
3 |
E |
550 |
538 |
|
|
|
|
3 |
E |
550 |
538 |
|
|
|
|
4 |
E |
148 |
145 |
|
|
|
|
4 |
E |
148 |
144 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1026.0 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 1003.2 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.