Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
439 |
418 |
20.53 |
|
|
|
| 2 |
A1 |
204 |
194 |
2.76 |
|
|
|
| 3 |
E |
413 |
393 |
92.94 |
|
|
|
| 3 |
E |
413 |
393 |
92.94 |
|
|
|
| 4 |
E |
160 |
153 |
0.77 |
|
|
|
| 4 |
E |
160 |
153 |
0.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 894.6 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 851.1 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.