Vibrational Frequencies calculated at CCSD(T)=FULL/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 |
Ag |
356 |
343 |
|
|
|
|
2 |
Ag |
688 |
663 |
|
|
|
|
3 |
B1u |
698 |
673 |
|
|
|
|
4 |
B2u |
579 |
557 |
|
|
|
|
5 |
B3g |
588 |
566 |
|
|
|
|
6 |
B3u |
300 |
289 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1604.6 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1545.6 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.