Vibrational Frequencies calculated at CCSD(T)/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 |
853 |
821 |
|
|
|
|
| 2 |
A1 |
545 |
524 |
|
|
|
|
| 3 |
A1 |
509 |
490 |
|
|
|
|
| 4 |
A1 |
213 |
205 |
|
|
|
|
| 5 |
A2 |
445 |
428 |
|
|
|
|
| 6 |
B1 |
836 |
805 |
|
|
|
|
| 7 |
B1 |
340 |
327 |
|
|
|
|
| 8 |
B2 |
733 |
706 |
|
|
|
|
| 9 |
B2 |
510 |
491 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2491.7 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 2398.6 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.