Vibrational Frequencies calculated at CCSD(T)=FULL/TZVP
| 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' |
825 |
789 |
|
|
|
|
| 2 |
A' |
563 |
539 |
|
|
|
|
| 3 |
A' |
351 |
335 |
|
|
|
|
| 4 |
A' |
173 |
165 |
|
|
|
|
| 5 |
A" |
687 |
657 |
|
|
|
|
| 6 |
A" |
451 |
431 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1525.1 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 1458.0 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.