Vibrational Frequencies calculated at CCSD(T)/6-311+G(3df,2p)
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 |
3879 |
3828 |
|
|
|
|
2 |
Σ |
2871 |
2834 |
|
|
|
|
3 |
Σ |
1808 |
1784 |
|
|
|
|
4 |
Π |
738 |
728 |
|
|
|
|
4 |
Π |
738 |
728 |
|
|
|
|
5 |
Π |
486 |
480 |
|
|
|
|
5 |
Π |
486 |
480 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5502.9 cm
-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 5430.8 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.