Vibrational Frequencies calculated at CCSD(T)/cc-pCVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3504 |
3385 |
|
|
|
|
2 |
A' |
2211 |
2136 |
|
|
|
|
3 |
A' |
1293 |
1249 |
|
|
|
|
4 |
A' |
1177 |
1137 |
|
|
|
|
5 |
A' |
529 |
511 |
|
|
|
|
6 |
A" |
601 |
581 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4657.0 cm
-1
Scaled (by 0.966) Zero Point Vibrational Energy (zpe) 4498.7 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.