Vibrational Frequencies calculated at CCSD=FULL/6-31G*
| 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 |
1389 |
1319 |
0.00 |
|
|
|
| 2 |
Σu |
2449 |
2326 |
628.83 |
|
|
|
| 3 |
Πu |
665 |
632 |
35.92 |
|
|
|
| 3 |
Πu |
665 |
632 |
35.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2584.2 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 2454.5 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.