Vibrational Frequencies calculated at CCSD(T)=FULL/TZVP
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 |
2226 |
2128 |
|
|
|
|
2 |
A1 |
782 |
748 |
|
|
|
|
3 |
E |
2264 |
2164 |
|
|
|
|
3 |
E |
2263 |
2164 |
|
|
|
|
4 |
E |
939 |
898 |
|
|
|
|
4 |
E |
939 |
898 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4706.4 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 4499.3 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.