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 |
A1 |
877 |
829 |
118.21 |
|
|
|
| 2 |
A1 |
568 |
537 |
3.17 |
|
|
|
| 3 |
A1 |
506 |
478 |
28.16 |
|
|
|
| 4 |
A1 |
211 |
199 |
1.16 |
|
|
|
| 5 |
A2 |
440 |
416 |
0.00 |
|
|
|
| 6 |
B1 |
868 |
821 |
183.79 |
|
|
|
| 7 |
B1 |
334 |
316 |
14.50 |
|
|
|
| 8 |
B2 |
754 |
713 |
685.62 |
|
|
|
| 9 |
B2 |
504 |
476 |
1.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2530.8 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 2392.6 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.