Vibrational Frequencies calculated at CCSD=FULL/6-31G*
| 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 |
1277 |
1213 |
176.14 |
|
|
|
| 2 |
A1 |
867 |
823 |
111.97 |
|
|
|
| 3 |
A1 |
536 |
509 |
35.53 |
|
|
|
| 4 |
A1 |
367 |
349 |
0.01 |
|
|
|
| 5 |
A2 |
362 |
344 |
0.00 |
|
|
|
| 6 |
B1 |
922 |
876 |
237.85 |
|
|
|
| 7 |
B1 |
519 |
493 |
30.52 |
|
|
|
| 8 |
B2 |
1511 |
1435 |
277.54 |
|
|
|
| 9 |
B2 |
524 |
498 |
38.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3442.4 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 3269.6 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.