Vibrational Frequencies calculated at QCISD/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 |
3487 |
3332 |
8.09 |
|
|
|
| 2 |
A1 |
1357 |
1297 |
38.63 |
|
|
|
| 3 |
A1 |
624 |
596 |
6.19 |
|
|
|
| 4 |
E |
3591 |
3431 |
67.58 |
|
|
|
| 4 |
E |
3591 |
3431 |
67.58 |
|
|
|
| 5 |
E |
1682 |
1608 |
32.31 |
|
|
|
| 5 |
E |
1682 |
1608 |
32.31 |
|
|
|
| 6 |
E |
848 |
810 |
18.95 |
|
|
|
| 6 |
E |
848 |
810 |
18.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8855.2 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 8461.1 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.