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 |
821 |
778 |
54.15 |
|
|
|
| 2 |
A1 |
641 |
607 |
0.47 |
|
|
|
| 3 |
A1 |
414 |
392 |
32.45 |
|
|
|
| 4 |
A1 |
194 |
184 |
0.58 |
|
|
|
| 5 |
A2 |
408 |
387 |
0.00 |
|
|
|
| 6 |
B1 |
808 |
765 |
95.62 |
|
|
|
| 7 |
B1 |
281 |
266 |
11.76 |
|
|
|
| 8 |
B2 |
718 |
680 |
313.96 |
|
|
|
| 9 |
B2 |
445 |
421 |
18.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2364.5 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 2239.7 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.