Vibrational Frequencies calculated at CCD/6-31G(2df,p)
| 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 |
1442 |
1366 |
227.40 |
|
|
|
| 2 |
A1 |
835 |
791 |
46.76 |
|
|
|
| 3 |
A1 |
637 |
603 |
3.56 |
|
|
|
| 4 |
A1 |
587 |
556 |
28.09 |
|
|
|
| 5 |
A1 |
200 |
189 |
0.01 |
|
|
|
| 6 |
A2 |
573 |
543 |
0.00 |
|
|
|
| 7 |
B1 |
971 |
920 |
229.34 |
|
|
|
| 8 |
B1 |
582 |
551 |
23.52 |
|
|
|
| 9 |
B1 |
277 |
262 |
0.39 |
|
|
|
| 10 |
B2 |
908 |
860 |
425.88 |
|
|
|
| 11 |
B2 |
657 |
622 |
37.92 |
|
|
|
| 12 |
B2 |
569 |
539 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4117.5 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 3900.1 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.