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 |
1821 |
1742 |
80.39 |
|
|
|
| 2 |
A1 |
1044 |
998 |
107.71 |
|
|
|
| 3 |
A1 |
608 |
582 |
3.51 |
|
|
|
| 4 |
A1 |
424 |
405 |
1.62 |
|
|
|
| 5 |
A1 |
260 |
249 |
0.11 |
|
|
|
| 6 |
A2 |
161 |
154 |
0.00 |
|
|
|
| 7 |
B1 |
635 |
607 |
17.25 |
|
|
|
| 8 |
B1 |
338 |
323 |
0.57 |
|
|
|
| 9 |
B2 |
1391 |
1330 |
74.56 |
|
|
|
| 10 |
B2 |
979 |
937 |
82.35 |
|
|
|
| 11 |
B2 |
466 |
445 |
1.43 |
|
|
|
| 12 |
B2 |
185 |
177 |
3.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4155.8 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3975.1 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.