Vibrational Frequencies calculated at QCISD/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' |
1775 |
1696 |
221.60 |
|
|
|
| 2 |
A' |
897 |
857 |
18.75 |
|
|
|
| 3 |
A' |
685 |
654 |
28.50 |
|
|
|
| 4 |
A' |
548 |
524 |
144.13 |
|
|
|
| 5 |
A' |
270 |
258 |
0.02 |
|
|
|
| 6 |
A" |
356 |
340 |
1.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2265.0 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 2164.2 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.