Vibrational Frequencies calculated at CCSD(T)=FULL/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' |
674 |
649 |
|
|
|
|
2 |
A2" |
294 |
284 |
|
|
|
|
3 |
E' |
948 |
913 |
|
|
|
|
3 |
E' |
948 |
913 |
|
|
|
|
4 |
E' |
236 |
227 |
|
|
|
|
4 |
E' |
236 |
227 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1667.8 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1606.4 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.