Vibrational Frequencies calculated at CCSD(T)/aug-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 |
Σ |
3869 |
3752 |
|
|
|
|
2 |
Σ |
2873 |
2786 |
|
|
|
|
3 |
Σ |
1798 |
1744 |
|
|
|
|
4 |
Π |
730 |
708 |
|
|
|
|
4 |
Π |
730 |
708 |
|
|
|
|
5 |
Π |
468 |
454 |
|
|
|
|
5 |
Π |
468 |
454 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5468.1 cm
-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 5303.5 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.