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 |
1190 |
1135 |
283.93 |
|
|
|
| 2 |
A1 |
804 |
767 |
310.29 |
|
|
|
| 3 |
A1 |
754 |
719 |
32.92 |
|
|
|
| 4 |
A1 |
587 |
560 |
9.72 |
|
|
|
| 5 |
A1 |
398 |
380 |
62.45 |
|
|
|
| 6 |
A2 |
371 |
354 |
0.00 |
|
|
|
| 7 |
B1 |
1371 |
1308 |
264.05 |
|
|
|
| 8 |
B1 |
559 |
533 |
51.27 |
|
|
|
| 9 |
B1 |
115 |
110 |
42.93 |
|
|
|
| 10 |
B2 |
781 |
745 |
376.63 |
|
|
|
| 11 |
B2 |
637 |
608 |
3.76 |
|
|
|
| 12 |
B2 |
466 |
445 |
0.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4015.8 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3831.5 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.