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 |
A1 |
1863 |
1824 |
|
|
|
|
2 |
A1 |
421 |
412 |
|
|
|
|
3 |
A1 |
180 |
177 |
|
|
|
|
4 |
B1 |
515 |
504 |
|
|
|
|
5 |
B2 |
749 |
733 |
|
|
|
|
6 |
B2 |
346 |
339 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2037.4 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 1994.3 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.