Vibrational Frequencies calculated at CCSD=FULL/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 |
2163 |
2163 |
275.19 |
|
|
|
| 2 |
Σ |
476 |
476 |
81.85 |
|
|
|
| 3 |
Π |
130 |
130 |
0.69 |
|
|
|
| 3 |
Π |
130 |
130 |
0.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1449.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1449.2 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.