Vibrational Frequencies calculated at QCISD(T)/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 |
3449 |
3309 |
0.00 |
|
|
|
| 2 |
A1 |
2475 |
2374 |
0.00 |
|
|
|
| 3 |
A1 |
1227 |
1177 |
0.00 |
|
|
|
| 4 |
A1 |
198 |
190 |
0.00 |
|
|
|
| 5 |
E |
3587 |
3441 |
0.00 |
|
|
|
| 5 |
E |
3587 |
3441 |
0.00 |
|
|
|
| 6 |
E |
1735 |
1664 |
0.00 |
|
|
|
| 6 |
E |
1735 |
1664 |
0.00 |
|
|
|
| 7 |
E |
749 |
718 |
0.00 |
|
|
|
| 7 |
E |
749 |
718 |
0.00 |
|
|
|
| 8 |
E |
244 |
234 |
0.00 |
|
|
|
| 8 |
E |
244 |
234 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9988.3 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 9581.8 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.