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 |
1300 |
1242 |
181.14 |
|
|
|
2 |
A1 |
848 |
810 |
147.16 |
|
|
|
3 |
A1 |
547 |
522 |
40.24 |
|
|
|
4 |
A1 |
378 |
361 |
0.00 |
|
|
|
5 |
A2 |
379 |
362 |
0.00 |
|
|
|
6 |
B1 |
884 |
845 |
272.36 |
|
|
|
7 |
B1 |
537 |
513 |
29.90 |
|
|
|
8 |
B2 |
1559 |
1489 |
339.41 |
|
|
|
9 |
B2 |
543 |
519 |
47.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3487.7 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3331.1 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.