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 |
Σ |
2395 |
2246 |
1885.05 |
|
|
|
| 2 |
Σ |
2036 |
1909 |
35.14 |
|
|
|
| 3 |
Σ |
988 |
927 |
0.22 |
|
|
|
| 4 |
Π |
602 |
565 |
42.97 |
|
|
|
| 4 |
Π |
602 |
565 |
42.97 |
|
|
|
| 5 |
Π |
142 |
133 |
2.49 |
|
|
|
| 5 |
Π |
142 |
133 |
2.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3454.1 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 3238.6 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.