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 |
3177 |
3057 |
|
|
|
|
| 2 |
A1 |
1822 |
1753 |
|
|
|
|
| 3 |
A1 |
1425 |
1371 |
|
|
|
|
| 4 |
A1 |
845 |
813 |
|
|
|
|
| 5 |
B1 |
722 |
695 |
|
|
|
|
| 6 |
B1 |
386 |
372 |
|
|
|
|
| 7 |
B2 |
3264 |
3140 |
|
|
|
|
| 8 |
B2 |
976 |
939 |
|
|
|
|
| 9 |
B2 |
345 |
332 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6481.8 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 6236.1 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.