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 |
A1 |
3529 |
3309 |
10.12 |
|
|
|
| 2 |
A1 |
1406 |
1318 |
34.95 |
|
|
|
| 3 |
A1 |
600 |
563 |
13.00 |
|
|
|
| 4 |
E |
3649 |
3421 |
58.92 |
|
|
|
| 4 |
E |
3649 |
3421 |
58.92 |
|
|
|
| 5 |
E |
1712 |
1605 |
34.52 |
|
|
|
| 5 |
E |
1712 |
1605 |
34.52 |
|
|
|
| 6 |
E |
869 |
815 |
40.50 |
|
|
|
| 6 |
E |
869 |
815 |
40.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8997.7 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 8436.3 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.