Vibrational Frequencies calculated at CCSD/6-31G(2df,p)
| 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 |
3955 |
3739 |
204.67 |
|
|
|
| 2 |
Σ |
2922 |
2763 |
8.27 |
|
|
|
| 3 |
Σ |
1864 |
1762 |
33.41 |
|
|
|
| 4 |
Π |
755 |
714 |
1.21 |
|
|
|
| 4 |
Π |
755 |
714 |
1.21 |
|
|
|
| 5 |
Π |
543 |
513 |
114.55 |
|
|
|
| 5 |
Π |
543 |
513 |
114.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5668.6 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 5359.7 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.