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 |
1 |
A' |
3553 |
3553 |
46.27 |
|
|
|
2 |
A' |
2344 |
2344 |
451.99 |
|
|
|
3 |
A' |
1331 |
1331 |
16.31 |
|
|
|
4 |
A' |
1213 |
1213 |
213.50 |
|
|
|
5 |
A' |
554 |
554 |
18.10 |
|
|
|
6 |
A" |
628 |
628 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4811.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4811.7 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.