Vibrational Frequencies calculated at QCISD(T)=FULL/cc-pVTZ
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 |
3179 |
3042 |
0.00 |
|
|
|
2 |
A1 |
1165 |
1115 |
0.00 |
|
|
|
3 |
A1 |
713 |
682 |
0.00 |
|
|
|
4 |
E |
1434 |
1372 |
0.00 |
|
|
|
4 |
E |
1434 |
1372 |
0.00 |
|
|
|
5 |
E |
1207 |
1155 |
0.00 |
|
|
|
5 |
E |
1207 |
1155 |
0.00 |
|
|
|
6 |
E |
517 |
495 |
0.00 |
|
|
|
6 |
E |
517 |
495 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5685.7 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 5440.7 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.