Vibrational Frequencies calculated at QCISD(TQ)/aug-cc-pVDZ
| 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 |
3815 |
3815 |
|
|
|
|
| 2 |
A |
3270 |
3270 |
|
|
|
|
| 3 |
A |
3125 |
3125 |
|
|
|
|
| 4 |
A |
1468 |
1468 |
|
|
|
|
| 5 |
A |
1365 |
1365 |
|
|
|
|
| 6 |
A |
1168 |
1168 |
|
|
|
|
| 7 |
A |
1048 |
1048 |
|
|
|
|
| 8 |
A |
633 |
633 |
|
|
|
|
| 9 |
A |
428 |
428 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8160.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8160.3 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.