Vibrational Frequencies calculated at CCSD(T)/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 |
A' |
1786 |
1748 |
|
|
|
|
| 2 |
A' |
838 |
821 |
|
|
|
|
| 3 |
A' |
595 |
583 |
|
|
|
|
| 4 |
A' |
383 |
375 |
|
|
|
|
| 5 |
A' |
228 |
223 |
|
|
|
|
| 6 |
A" |
162 |
158 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1996.3 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 1954.0 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.