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 |
A' |
3742 |
3602 |
|
|
|
|
| 2 |
A' |
1797 |
1730 |
|
|
|
|
| 3 |
A' |
1397 |
1345 |
|
|
|
|
| 4 |
A' |
1358 |
1307 |
|
|
|
|
| 5 |
A' |
921 |
887 |
|
|
|
|
| 6 |
A' |
667 |
642 |
|
|
|
|
| 7 |
A' |
596 |
574 |
|
|
|
|
| 8 |
A" |
768 |
739 |
|
|
|
|
| 9 |
A" |
483 |
465 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5864.2 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 5644.9 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.