Vibrational Frequencies calculated at CCSD(T)/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 |
1832 |
1763 |
|
|
|
|
| 2 |
A1 |
901 |
867 |
|
|
|
|
| 3 |
A1 |
814 |
783 |
|
|
|
|
| 4 |
A1 |
536 |
515 |
|
|
|
|
| 5 |
B1 |
792 |
762 |
|
|
|
|
| 6 |
B1 |
163 |
156 |
|
|
|
|
| 7 |
B2 |
1020 |
981 |
|
|
|
|
| 8 |
B2 |
677 |
652 |
|
|
|
|
| 9 |
B2 |
496 |
477 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3615.5 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3478.5 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.