Vibrational Frequencies calculated at CCSD/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 |
A |
3225 |
3225 |
7.14 |
|
|
|
| 2 |
A |
1340 |
1340 |
63.49 |
|
|
|
| 3 |
A |
1213 |
1213 |
181.51 |
|
|
|
| 4 |
A |
872 |
872 |
56.17 |
|
|
|
| 5 |
A |
757 |
757 |
21.82 |
|
|
|
| 6 |
A |
416 |
416 |
1.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3911.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3911.5 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.