Vibrational Frequencies calculated at CCSD(T)=FULL/aug-cc-pVDZ
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' |
832 |
808 |
|
|
|
|
2 |
A' |
579 |
563 |
|
|
|
|
3 |
A' |
327 |
318 |
|
|
|
|
4 |
A' |
140 |
136 |
|
|
|
|
5 |
A" |
723 |
702 |
|
|
|
|
6 |
A" |
422 |
410 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1511.9 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 1468.3 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.