Vibrational Frequencies calculated at CCSD(T)/cc-pVQZ
| 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' |
1912 |
1854 |
|
|
|
|
| 2 |
A' |
1128 |
1094 |
|
|
|
|
| 3 |
A' |
773 |
749 |
|
|
|
|
| 4 |
A' |
505 |
490 |
|
|
|
|
| 5 |
A' |
411 |
399 |
|
|
|
|
| 6 |
A" |
675 |
655 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2702.0 cm
-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 2620.2 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.