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 |
2760 |
2613 |
82.80 |
|
|
|
| 2 |
A1 |
767 |
726 |
39.66 |
|
|
|
| 3 |
A1 |
307 |
290 |
1.48 |
|
|
|
| 4 |
B1 |
819 |
775 |
19.69 |
|
|
|
| 5 |
B2 |
1159 |
1097 |
251.85 |
|
|
|
| 6 |
B2 |
946 |
895 |
213.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3379.2 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 3198.4 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.