Vibrational Frequencies calculated at CCSD(T)/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 |
1420 |
1366 |
|
|
|
|
| 2 |
A1 |
862 |
829 |
|
|
|
|
| 3 |
A1 |
463 |
446 |
|
|
|
|
| 4 |
E |
1004 |
966 |
|
|
|
|
| 4 |
E |
1004 |
966 |
|
|
|
|
| 5 |
E |
453 |
436 |
|
|
|
|
| 5 |
E |
453 |
436 |
|
|
|
|
| 6 |
E |
317 |
305 |
|
|
|
|
| 6 |
E |
317 |
305 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3146.3 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3027.1 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.