Vibrational Frequencies calculated at CCD/3-21G*
| 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 |
2891 |
2765 |
206.35 |
|
|
|
| 2 |
A1 |
1565 |
1496 |
129.38 |
|
|
|
| 3 |
A1 |
1142 |
1092 |
223.68 |
|
|
|
| 4 |
A1 |
555 |
531 |
20.69 |
|
|
|
| 5 |
E |
2892 |
2766 |
140.81 |
|
|
|
| 5 |
E |
2892 |
2766 |
140.81 |
|
|
|
| 6 |
E |
1590 |
1521 |
3.17 |
|
|
|
| 6 |
E |
1590 |
1521 |
3.17 |
|
|
|
| 7 |
E |
1200 |
1147 |
1.69 |
|
|
|
| 7 |
E |
1200 |
1147 |
1.69 |
|
|
|
| 8 |
E |
157 |
150 |
38.08 |
|
|
|
| 8 |
E |
157 |
150 |
38.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8914.6 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8526.8 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.