Vibrational Frequencies calculated at CCSD(T)/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' |
3680 |
3540 |
|
|
|
|
| 2 |
A' |
2328 |
2240 |
|
|
|
|
| 3 |
A' |
1311 |
1262 |
|
|
|
|
| 4 |
A' |
809 |
778 |
|
|
|
|
| 5 |
A' |
555 |
534 |
|
|
|
|
| 6 |
A" |
601 |
578 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4641.5 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 4465.6 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.