Vibrational Frequencies calculated at CCSD/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' |
3714 |
3507 |
|
|
|
|
| 2 |
A' |
2360 |
2229 |
|
|
|
|
| 3 |
A' |
1347 |
1272 |
|
|
|
|
| 4 |
A' |
804 |
759 |
|
|
|
|
| 5 |
A' |
561 |
530 |
|
|
|
|
| 6 |
A" |
619 |
584 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4702.1 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 4440.2 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.