Vibrational Frequencies calculated at CCSD=FULL/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 |
|
A' |
3294 |
3123 |
0.69 |
|
|
|
|
A' |
632 |
599 |
3.71 |
|
|
|
|
A' |
334 |
317 |
28.19 |
|
|
|
|
A' |
190 |
180 |
0.35 |
|
|
|
|
A" |
1221 |
1157 |
63.61 |
|
|
|
|
A" |
826 |
783 |
88.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3248.1 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 3079.5 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.