Vibrational Frequencies calculated at CCD/6-31+G**
| 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 |
2311 |
2178 |
0.00 |
|
|
|
| 2 |
Σg |
797 |
751 |
0.00 |
|
|
|
| 3 |
Σu |
2410 |
2271 |
4568.70 |
|
|
|
| 4 |
Σu |
1681 |
1584 |
130.72 |
|
|
|
| 5 |
Πg |
597 |
563 |
0.00 |
|
|
|
| 5 |
Πg |
597 |
563 |
0.00 |
|
|
|
| 6 |
Πu |
612 |
577 |
82.18 |
|
|
|
| 6 |
Πu |
612 |
577 |
82.18 |
|
|
|
| 7 |
Πu |
121 |
114 |
0.14 |
|
|
|
| 7 |
Πu |
121 |
114 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4930.0 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 4645.5 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.