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 |
2951 |
2790 |
263.34 |
|
|
|
| 2 |
A1 |
1523 |
1439 |
64.78 |
|
|
|
| 3 |
A1 |
1200 |
1135 |
257.20 |
|
|
|
| 4 |
A1 |
454 |
430 |
39.35 |
|
|
|
| 5 |
E |
2981 |
2818 |
155.34 |
|
|
|
| 5 |
E |
2981 |
2818 |
155.35 |
|
|
|
| 6 |
E |
1544 |
1460 |
1.38 |
|
|
|
| 6 |
E |
1544 |
1460 |
1.38 |
|
|
|
| 7 |
E |
1204 |
1138 |
0.04 |
|
|
|
| 7 |
E |
1204 |
1138 |
0.04 |
|
|
|
| 8 |
E |
119 |
113 |
51.77 |
|
|
|
| 8 |
E |
119 |
113 |
51.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8912.2 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 8425.5 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.