Vibrational Frequencies calculated at CCD/6-311G**
| 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 |
3187 |
3044 |
15.50 |
|
|
|
| 2 |
A1 |
1855 |
1771 |
330.54 |
|
|
|
| 3 |
A1 |
1419 |
1355 |
0.00 |
|
|
|
| 4 |
A1 |
877 |
838 |
12.41 |
|
|
|
| 5 |
B1 |
748 |
714 |
81.28 |
|
|
|
| 6 |
B1 |
398 |
380 |
4.00 |
|
|
|
| 7 |
B2 |
3279 |
3132 |
0.83 |
|
|
|
| 8 |
B2 |
965 |
922 |
0.54 |
|
|
|
| 9 |
B2 |
359 |
343 |
3.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6542.9 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 6249.1 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.