Vibrational Frequencies calculated at QCISD/6-31G**
| 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 |
3896 |
3668 |
14.26 |
|
|
|
| 2 |
A1 |
1895 |
1784 |
476.31 |
|
|
|
| 3 |
A1 |
1332 |
1254 |
34.98 |
|
|
|
| 4 |
A1 |
1001 |
943 |
14.09 |
|
|
|
| 5 |
A1 |
551 |
518 |
5.61 |
|
|
|
| 6 |
A2 |
540 |
508 |
0.00 |
|
|
|
| 7 |
B1 |
797 |
750 |
83.92 |
|
|
|
| 8 |
B1 |
616 |
580 |
227.72 |
|
|
|
| 9 |
B2 |
3893 |
3665 |
155.30 |
|
|
|
| 10 |
B2 |
1527 |
1438 |
146.78 |
|
|
|
| 11 |
B2 |
1206 |
1136 |
433.06 |
|
|
|
| 12 |
B2 |
605 |
569 |
56.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8929.5 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 8406.2 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.