Vibrational Frequencies calculated at CCSD(T)=FULL/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 |
Σg |
2201 |
2138 |
|
|
|
|
| 2 |
Σg |
761 |
739 |
|
|
|
|
| 3 |
Σu |
2356 |
2288 |
|
|
|
|
| 4 |
Σu |
1592 |
1546 |
|
|
|
|
| 5 |
Πg |
580 |
563 |
|
|
|
|
| 5 |
Πg |
580 |
563 |
|
|
|
|
| 6 |
Πu |
510 |
495 |
|
|
|
|
| 6 |
Πu |
510 |
495 |
|
|
|
|
| 7 |
Πu |
120i |
117i |
|
|
|
|
| 7 |
Πu |
120i |
117i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4424.4 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 4296.9 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.