Vibrational Frequencies calculated at CCD/Def2TZVPP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
|
A' |
3272 |
3272 |
0.80 |
|
|
|
|
A' |
640 |
640 |
5.88 |
|
|
|
|
A' |
417 |
417 |
22.04 |
|
|
|
|
A' |
190 |
190 |
0.13 |
|
|
|
|
A" |
1220 |
1220 |
64.80 |
|
|
|
|
A" |
825 |
825 |
90.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3281.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3281.4 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.