Vibrational Frequencies calculated at CID/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 |
2517 |
2354 |
0.00 |
|
|
|
| 2 |
Σg |
890 |
833 |
0.00 |
|
|
|
| 3 |
Σu |
2278 |
2130 |
0.23 |
|
|
|
| 4 |
Πg |
483 |
451 |
0.00 |
|
|
|
| 4 |
Πg |
483 |
451 |
0.00 |
|
|
|
| 5 |
Πu |
214 |
200 |
15.18 |
|
|
|
| 5 |
Πu |
214 |
200 |
15.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3538.6 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3309.3 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.