Vibrational Frequencies calculated at wB97X-D/6-311G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σg |
663 |
634 |
0.00 |
|
|
|
| 2 |
Σu |
1804i |
1725i |
2518.31 |
|
|
|
| 3 |
Πu |
1908i |
1825i |
580.68 |
|
|
|
| 3 |
Πu |
1908i |
1825i |
580.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) -2478.3 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) -2370.5 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.