Vibrational Frequencies calculated at CCD/TZVP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
|
A' |
3277 |
3107 |
0.67 |
|
|
|
|
A' |
632 |
599 |
9.37 |
|
|
|
|
A' |
471 |
447 |
19.63 |
|
|
|
|
A' |
188 |
178 |
0.08 |
|
|
|
|
A" |
1235 |
1171 |
71.64 |
|
|
|
|
A" |
789 |
748 |
104.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3295.8 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3124.5 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.