Vibrational Frequencies calculated at CCSD(T)/daug-cc-pVTZ
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' |
3735 |
3735 |
|
|
|
|
2 |
A' |
1746 |
1746 |
|
|
|
|
3 |
A' |
1352 |
1352 |
|
|
|
|
4 |
A' |
1326 |
1326 |
|
|
|
|
5 |
A' |
904 |
904 |
|
|
|
|
6 |
A' |
662 |
662 |
|
|
|
|
7 |
A' |
590 |
590 |
|
|
|
|
8 |
A" |
773 |
773 |
|
|
|
|
9 |
A" |
468 |
468 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5777.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5777.5 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.