Vibrational Frequencies calculated at CCSD(T)/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' |
3606 |
3606 |
|
|
|
|
| 2 |
A' |
3459 |
3459 |
|
|
|
|
| 3 |
A' |
2922 |
2922 |
|
|
|
|
| 4 |
A' |
1688 |
1688 |
|
|
|
|
| 5 |
A' |
1426 |
1426 |
|
|
|
|
| 6 |
A' |
1399 |
1399 |
|
|
|
|
| 7 |
A' |
1065 |
1065 |
|
|
|
|
| 8 |
A" |
1155 |
1155 |
|
|
|
|
| 9 |
A" |
785 |
785 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8751.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8751.8 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.