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 |
2431 |
2309 |
89.27 |
|
|
|
| 2 |
A1 |
876 |
832 |
81.38 |
|
|
|
| 3 |
A1 |
427 |
406 |
78.60 |
|
|
|
| 4 |
E |
1049 |
996 |
268.00 |
|
|
|
| 4 |
E |
1049 |
996 |
268.00 |
|
|
|
| 5 |
E |
874 |
831 |
27.59 |
|
|
|
| 5 |
E |
874 |
831 |
27.59 |
|
|
|
| 6 |
E |
306 |
291 |
14.23 |
|
|
|
| 6 |
E |
306 |
291 |
14.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4096.1 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 3890.5 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.