Vibrational Frequencies calculated at CCSD(T)/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 |
3191 |
3110 |
|
|
|
|
2 |
A |
1317 |
1284 |
|
|
|
|
3 |
A |
1197 |
1167 |
|
|
|
|
4 |
A |
861 |
839 |
|
|
|
|
5 |
A |
752 |
733 |
|
|
|
|
6 |
A |
409 |
398 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3863.2 cm
-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 3765.9 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.