Vibrational Frequencies calculated at CCSD(T)=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 |
A' |
2698 |
2619 |
|
|
|
|
| 2 |
A' |
2242 |
2176 |
|
|
|
|
| 3 |
A' |
1007 |
977 |
|
|
|
|
| 4 |
A' |
694 |
674 |
|
|
|
|
| 5 |
A' |
308 |
299 |
|
|
|
|
| 6 |
A" |
360 |
349 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3654.6 cm
-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 3547.5 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.