Vibrational Frequencies calculated at CCSD/daug-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 |
A |
3213 |
3213 |
4.89 |
|
|
|
| 2 |
A |
1325 |
1325 |
59.22 |
|
|
|
| 3 |
A |
1204 |
1204 |
184.69 |
|
|
|
| 4 |
A |
871 |
871 |
54.68 |
|
|
|
| 5 |
A |
760 |
760 |
21.35 |
|
|
|
| 6 |
A |
413 |
413 |
1.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3893.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3893.1 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.