Vibrational Frequencies calculated at QCISD/6-31+G**
| 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' |
3997 |
3778 |
0.00 |
|
|
|
| 2 |
A' |
697 |
659 |
0.00 |
|
|
|
| 3 |
A' |
628 |
594 |
0.00 |
|
|
|
| 4 |
A" |
336 |
318 |
514.09 |
|
|
|
| 5 |
A" |
287 |
272 |
5.78 |
|
|
|
| 6 |
E' |
3996 |
3778 |
118.64 |
|
|
|
| 6 |
E' |
3996 |
3778 |
118.64 |
|
|
|
| 7 |
E' |
930 |
880 |
199.96 |
|
|
|
| 7 |
E' |
930 |
880 |
199.96 |
|
|
|
| 8 |
E' |
645 |
610 |
250.88 |
|
|
|
| 8 |
E' |
645 |
610 |
250.88 |
|
|
|
| 9 |
E' |
218 |
206 |
39.35 |
|
|
|
| 9 |
E' |
218 |
206 |
39.35 |
|
|
|
| 10 |
E" |
368 |
348 |
0.00 |
|
|
|
| 10 |
E" |
368 |
348 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9130.5 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 8632.0 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.