Vibrational Frequencies calculated at CCSD(T)=FULL/aug-cc-pVTZ
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' |
3485 |
3358 |
|
|
|
|
2 |
A' |
1599 |
1541 |
|
|
|
|
3 |
A' |
1083 |
1044 |
|
|
|
|
4 |
A' |
695 |
670 |
|
|
|
|
5 |
A" |
3564 |
3434 |
|
|
|
|
6 |
A" |
1195 |
1152 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5810.4 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5599.5 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.