Vibrational Frequencies calculated at CCD/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 |
2398 |
2301 |
0.00 |
|
|
|
| 2 |
Σg |
854 |
819 |
0.00 |
|
|
|
| 3 |
Σu |
2166 |
2078 |
1.16 |
|
|
|
| 4 |
Πg |
421 |
404 |
0.00 |
|
|
|
| 4 |
Πg |
421 |
404 |
0.00 |
|
|
|
| 5 |
Πu |
192 |
184 |
14.41 |
|
|
|
| 5 |
Πu |
192 |
184 |
14.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3321.2 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 3186.7 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.