Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVQZ
| 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 |
2297 |
2208 |
|
|
|
|
| 2 |
Σ |
1932 |
1858 |
|
|
|
|
| 3 |
Σ |
945 |
909 |
|
|
|
|
| 4 |
Π |
587 |
564 |
|
|
|
|
| 4 |
Π |
587 |
564 |
|
|
|
|
| 5 |
Π |
113 |
109 |
|
|
|
|
| 5 |
Π |
113 |
109 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3287.0 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 3160.1 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.