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 |
A1 |
3144 |
3144 |
|
|
|
|
| 2 |
A1 |
1448 |
1448 |
|
|
|
|
| 3 |
A1 |
595 |
595 |
|
|
|
|
| 4 |
A1 |
173 |
173 |
|
|
|
|
| 5 |
A2 |
1125 |
1125 |
|
|
|
|
| 6 |
B1 |
3229 |
3229 |
|
|
|
|
| 7 |
B1 |
822 |
822 |
|
|
|
|
| 8 |
B2 |
1228 |
1228 |
|
|
|
|
| 9 |
B2 |
679 |
679 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6221.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6221.4 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.