Vibrational Frequencies calculated at CID/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' |
2813 |
2813 |
5.55 |
|
|
|
| 2 |
A' |
2409 |
2409 |
13.21 |
|
|
|
| 3 |
A' |
1029 |
1029 |
10.20 |
|
|
|
| 4 |
A' |
727 |
727 |
1.24 |
|
|
|
| 5 |
A' |
361 |
361 |
5.07 |
|
|
|
| 6 |
A" |
426 |
426 |
1.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3882.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3882.5 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.