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 |
2226 |
2179 |
|
|
|
|
2 |
A1 |
951 |
931 |
|
|
|
|
3 |
E |
2238 |
2190 |
|
|
|
|
3 |
E |
2238 |
2190 |
|
|
|
|
4 |
E |
1034 |
1012 |
|
|
|
|
4 |
E |
1034 |
1012 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4860.0 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 4757.0 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.