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 |
2652 |
2497 |
0.00 |
|
|
|
| 2 |
A1 |
1273 |
1198 |
0.00 |
|
|
|
| 3 |
A1 |
880 |
829 |
0.00 |
|
|
|
| 4 |
B1 |
515 |
484 |
0.00 |
|
|
|
| 5 |
B2 |
2632 |
2478 |
87.08 |
|
|
|
| 6 |
B2 |
1212 |
1141 |
20.30 |
|
|
|
| 7 |
E |
2709 |
2550 |
94.21 |
|
|
|
| 7 |
E |
2709 |
2550 |
94.21 |
|
|
|
| 8 |
E |
1035 |
974 |
29.03 |
|
|
|
| 8 |
E |
1035 |
974 |
29.03 |
|
|
|
| 9 |
E |
463 |
436 |
6.40 |
|
|
|
| 9 |
E |
463 |
436 |
6.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8788.3 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 8273.3 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.