Vibrational Frequencies calculated at CID/6-311+G(3df,2p)
| 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' |
4176 |
3858 |
0.00 |
|
|
|
| 2 |
A' |
733 |
678 |
0.00 |
|
|
|
| 3 |
A' |
612 |
565 |
0.00 |
|
|
|
| 4 |
A" |
353 |
326 |
468.66 |
|
|
|
| 5 |
A" |
304 |
281 |
0.06 |
|
|
|
| 6 |
E' |
4173 |
3855 |
165.17 |
|
|
|
| 6 |
E' |
4173 |
3855 |
165.17 |
|
|
|
| 7 |
E' |
970 |
897 |
202.23 |
|
|
|
| 7 |
E' |
970 |
897 |
202.23 |
|
|
|
| 8 |
E' |
615 |
569 |
251.72 |
|
|
|
| 8 |
E' |
615 |
569 |
251.72 |
|
|
|
| 9 |
E' |
234 |
216 |
34.69 |
|
|
|
| 9 |
E' |
234 |
216 |
34.69 |
|
|
|
| 10 |
E" |
372 |
344 |
0.00 |
|
|
|
| 10 |
E" |
372 |
344 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9452.7 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 8734.3 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.