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 |
1286 |
1206 |
515.97 |
|
|
|
| 2 |
A1 |
716 |
671 |
33.03 |
|
|
|
| 3 |
A1 |
437 |
410 |
7.97 |
|
|
|
| 4 |
B1 |
618 |
579 |
65.37 |
|
|
|
| 5 |
B2 |
1485 |
1393 |
347.58 |
|
|
|
| 6 |
B2 |
357 |
335 |
4.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2449.1 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2296.3 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.