Vibrational Frequencies calculated at CCSD/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' |
1817 |
1710 |
248.15 |
|
|
|
2 |
A' |
900 |
847 |
159.41 |
|
|
|
3 |
A' |
704 |
662 |
324.68 |
|
|
|
4 |
A' |
448 |
422 |
20.50 |
|
|
|
5 |
A' |
255 |
240 |
0.02 |
|
|
|
6 |
A" |
165 |
155 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2144.4 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 2018.3 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.