Vibrational Frequencies calculated at CCSD=FULL/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 |
Σg |
2485 |
2356 |
0.00 |
|
|
|
| 2 |
Σg |
878 |
833 |
0.00 |
|
|
|
| 3 |
Σu |
2276 |
2158 |
2.31 |
|
|
|
| 4 |
Πg |
532 |
505 |
0.00 |
|
|
|
| 4 |
Πg |
532 |
505 |
0.00 |
|
|
|
| 5 |
Πu |
251 |
238 |
20.92 |
|
|
|
| 5 |
Πu |
251 |
238 |
20.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3603.3 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 3416.3 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.