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 |
1930 |
1831 |
|
|
|
|
| 2 |
A1 |
1118 |
1061 |
|
|
|
|
| 3 |
A1 |
858 |
814 |
|
|
|
|
| 4 |
A1 |
741 |
703 |
|
|
|
|
| 5 |
B1 |
775 |
735 |
|
|
|
|
| 6 |
B1 |
295 |
280 |
|
|
|
|
| 7 |
B2 |
1237 |
1173 |
|
|
|
|
| 8 |
B2 |
758 |
719 |
|
|
|
|
| 9 |
B2 |
566 |
537 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4138.6 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 3925.5 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.