Vibrational Frequencies calculated at CCSD(T)/6-311+G(3df,2p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σg |
2294 |
2264 |
|
|
|
|
| 2 |
Σg |
819 |
808 |
|
|
|
|
| 3 |
Σu |
2374 |
2343 |
|
|
|
|
| 4 |
Σu |
1623 |
1602 |
|
|
|
|
| 5 |
Πg |
587 |
579 |
|
|
|
|
| 5 |
Πg |
587 |
579 |
|
|
|
|
| 6 |
Πu |
541 |
534 |
|
|
|
|
| 6 |
Πu |
541 |
534 |
|
|
|
|
| 7 |
Πu |
57i |
56i |
|
|
|
|
| 7 |
Πu |
57i |
56i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4626.1 cm
-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 4565.5 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.