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' |
3789 |
3655 |
|
|
|
|
2 |
A' |
1604 |
1547 |
|
|
|
|
3 |
A' |
853 |
823 |
|
|
|
|
4 |
A' |
623 |
601 |
|
|
|
|
5 |
A" |
3883 |
3746 |
|
|
|
|
6 |
A" |
801 |
773 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5776.7 cm
-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 5572.8 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.