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 |
A' |
3275 |
3159 |
|
|
|
|
| 2 |
A' |
1830 |
1765 |
|
|
|
|
| 3 |
A' |
1391 |
1342 |
|
|
|
|
| 4 |
A' |
1295 |
1249 |
|
|
|
|
| 5 |
A' |
1189 |
1147 |
|
|
|
|
| 6 |
A' |
937 |
904 |
|
|
|
|
| 7 |
A' |
624 |
602 |
|
|
|
|
| 8 |
A' |
485 |
468 |
|
|
|
|
| 9 |
A' |
231 |
223 |
|
|
|
|
| 10 |
A" |
769 |
742 |
|
|
|
|
| 11 |
A" |
557 |
537 |
|
|
|
|
| 12 |
A" |
308 |
297 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6445.5 cm
-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 6218.0 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.