Vibrational Frequencies calculated at QCISD(T)=FULL/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 |
808 |
775 |
|
|
|
|
| 2 |
A1 |
385 |
369 |
|
|
|
|
| 3 |
E |
950 |
911 |
|
|
|
|
| 3 |
E |
949 |
911 |
|
|
|
|
| 4 |
E |
270 |
259 |
|
|
|
|
| 4 |
E |
270 |
259 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1815.6 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1741.2 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.