Vibrational Frequencies calculated at QCISD/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 |
A1 |
1386 |
1322 |
243.32 |
|
|
|
| 2 |
A1 |
769 |
734 |
61.17 |
|
|
|
| 3 |
A1 |
589 |
562 |
6.13 |
|
|
|
| 4 |
A1 |
552 |
527 |
35.93 |
|
|
|
| 5 |
A1 |
179 |
171 |
0.01 |
|
|
|
| 6 |
A2 |
542 |
517 |
0.00 |
|
|
|
| 7 |
B1 |
904 |
862 |
260.47 |
|
|
|
| 8 |
B1 |
543 |
518 |
30.92 |
|
|
|
| 9 |
B1 |
261 |
249 |
0.19 |
|
|
|
| 10 |
B2 |
836 |
798 |
493.75 |
|
|
|
| 11 |
B2 |
623 |
594 |
35.37 |
|
|
|
| 12 |
B2 |
538 |
514 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3860.3 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3683.1 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.