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' |
3834 |
3834 |
|
|
|
|
2 |
A' |
3442 |
3442 |
|
|
|
|
3 |
A' |
1663 |
1663 |
|
|
|
|
4 |
A' |
1404 |
1404 |
|
|
|
|
5 |
A' |
1156 |
1156 |
|
|
|
|
6 |
A' |
926 |
926 |
|
|
|
|
7 |
A" |
3527 |
3527 |
|
|
|
|
8 |
A" |
1328 |
1328 |
|
|
|
|
9 |
A" |
406 |
406 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8842.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8842.5 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.