Vibrational Frequencies calculated at CCSD=FULL/6-31G*
| 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 |
860 |
817 |
72.59 |
|
|
|
| 2 |
A1 |
413 |
392 |
71.20 |
|
|
|
| 3 |
E |
1007 |
956 |
172.75 |
|
|
|
| 3 |
E |
1007 |
956 |
172.75 |
|
|
|
| 4 |
E |
291 |
276 |
12.97 |
|
|
|
| 4 |
E |
291 |
276 |
12.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1933.6 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 1836.6 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.