Vibrational Frequencies calculated at CCSD=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' |
1055 |
1000 |
84.74 |
|
|
|
2 |
A' |
633 |
600 |
190.04 |
|
|
|
3 |
A' |
533 |
505 |
51.69 |
|
|
|
4 |
A' |
388 |
368 |
1.58 |
|
|
|
5 |
A" |
1197 |
1134 |
234.71 |
|
|
|
6 |
A" |
344 |
326 |
13.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2075.4 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 1966.5 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.