Vibrational Frequencies calculated at QCISD(T)/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' |
3114 |
3114 |
|
|
|
|
| 2 |
A' |
1499 |
1499 |
|
|
|
|
| 3 |
A' |
1311 |
1311 |
|
|
|
|
| 4 |
A' |
1089 |
1089 |
|
|
|
|
| 5 |
A' |
585 |
585 |
|
|
|
|
| 6 |
A' |
271 |
271 |
|
|
|
|
| 7 |
A" |
3198 |
3198 |
|
|
|
|
| 8 |
A" |
1255 |
1255 |
|
|
|
|
| 9 |
A" |
872 |
872 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6597.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6597.1 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.