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' |
3543 |
3418 |
|
|
|
|
| 2 |
A' |
3486 |
3363 |
|
|
|
|
| 3 |
A' |
2200 |
2123 |
|
|
|
|
| 4 |
A' |
1643 |
1585 |
|
|
|
|
| 5 |
A' |
1051 |
1014 |
|
|
|
|
| 6 |
A' |
762 |
736 |
|
|
|
|
| 7 |
A' |
504 |
486 |
|
|
|
|
| 8 |
A' |
356 |
344 |
|
|
|
|
| 9 |
A" |
3632 |
3504 |
|
|
|
|
| 10 |
A" |
1223 |
1180 |
|
|
|
|
| 11 |
A" |
652 |
629 |
|
|
|
|
| 12 |
A" |
326 |
314 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9689.0 cm
-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 9347.0 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.