Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
| 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' |
3994 |
3784 |
0.00 |
|
|
|
| 2 |
A' |
728 |
689 |
0.00 |
|
|
|
| 3 |
A' |
667 |
632 |
0.00 |
|
|
|
| 4 |
A" |
330 |
313 |
408.79 |
|
|
|
| 5 |
A" |
287 |
272 |
4.47 |
|
|
|
| 6 |
E' |
3993 |
3783 |
116.52 |
|
|
|
| 6 |
E' |
3993 |
3783 |
116.52 |
|
|
|
| 7 |
E' |
963 |
913 |
138.90 |
|
|
|
| 7 |
E' |
963 |
913 |
138.90 |
|
|
|
| 8 |
E' |
691 |
655 |
236.06 |
|
|
|
| 8 |
E' |
691 |
655 |
236.06 |
|
|
|
| 9 |
E' |
218 |
206 |
30.38 |
|
|
|
| 9 |
E' |
218 |
206 |
30.38 |
|
|
|
| 10 |
E" |
364 |
345 |
0.00 |
|
|
|
| 10 |
E" |
364 |
345 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9231.7 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 8746.2 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.