Vibrational Frequencies calculated at CCD/6-31+G**
| 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 |
1385 |
1305 |
252.70 |
|
|
|
| 2 |
A1 |
791 |
745 |
59.90 |
|
|
|
| 3 |
A1 |
612 |
576 |
3.21 |
|
|
|
| 4 |
A1 |
548 |
516 |
34.87 |
|
|
|
| 5 |
A1 |
181 |
171 |
0.00 |
|
|
|
| 6 |
A2 |
533 |
503 |
0.00 |
|
|
|
| 7 |
B1 |
925 |
871 |
263.89 |
|
|
|
| 8 |
B1 |
541 |
510 |
27.17 |
|
|
|
| 9 |
B1 |
263 |
248 |
0.08 |
|
|
|
| 10 |
B2 |
868 |
818 |
516.61 |
|
|
|
| 11 |
B2 |
613 |
578 |
41.39 |
|
|
|
| 12 |
B2 |
529 |
498 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3894.4 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3669.7 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.