Vibrational Frequencies calculated at CCSD(T)/6-311G**
| 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 |
1997 |
1927 |
|
|
|
|
| 2 |
A1 |
976 |
941 |
|
|
|
|
| 3 |
A1 |
585 |
565 |
|
|
|
|
| 4 |
B1 |
781 |
753 |
|
|
|
|
| 5 |
B2 |
1279 |
1234 |
|
|
|
|
| 6 |
B2 |
626 |
603 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3121.8 cm
-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 3011.6 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.