Vibrational Frequencies calculated at QCISD(T)/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' |
1754 |
1664 |
|
|
|
|
| 2 |
A' |
857 |
813 |
|
|
|
|
| 3 |
A' |
626 |
594 |
|
|
|
|
| 4 |
A' |
404 |
384 |
|
|
|
|
| 5 |
A' |
235 |
223 |
|
|
|
|
| 6 |
A" |
169 |
161 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2022.8 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1918.8 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.