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' |
3281 |
3158 |
|
|
|
|
| 2 |
A' |
3174 |
3055 |
|
|
|
|
| 3 |
A' |
1705 |
1641 |
|
|
|
|
| 4 |
A' |
1422 |
1369 |
|
|
|
|
| 5 |
A' |
1224 |
1178 |
|
|
|
|
| 6 |
A' |
973 |
937 |
|
|
|
|
| 7 |
A' |
703 |
677 |
|
|
|
|
| 8 |
A' |
434 |
417 |
|
|
|
|
| 9 |
A' |
373 |
359 |
|
|
|
|
| 10 |
A" |
817 |
786 |
|
|
|
|
| 11 |
A" |
719 |
692 |
|
|
|
|
| 12 |
A" |
507 |
488 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7665.2 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 7378.5 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.