Vibrational Frequencies calculated at CCSD(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 |
A1 |
1151 |
1122 |
|
|
|
|
2 |
A1 |
503 |
490 |
|
|
|
|
3 |
A1 |
293 |
286 |
|
|
|
|
4 |
B1 |
475 |
463 |
|
|
|
|
5 |
B2 |
821 |
800 |
|
|
|
|
6 |
B2 |
302 |
295 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1772.2 cm
-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 1727.5 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.