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 |
3285 |
3129 |
10.35 |
|
|
|
| 2 |
A1 |
1813 |
1726 |
37.25 |
|
|
|
| 3 |
A1 |
1306 |
1244 |
27.87 |
|
|
|
| 4 |
A1 |
1045 |
995 |
62.78 |
|
|
|
| 5 |
A1 |
229 |
219 |
2.53 |
|
|
|
| 6 |
A2 |
830 |
790 |
0.00 |
|
|
|
| 7 |
A2 |
487 |
464 |
0.00 |
|
|
|
| 8 |
B1 |
797 |
759 |
31.03 |
|
|
|
| 9 |
B2 |
3261 |
3105 |
0.52 |
|
|
|
| 10 |
B2 |
1436 |
1367 |
29.18 |
|
|
|
| 11 |
B2 |
1165 |
1110 |
91.07 |
|
|
|
| 12 |
B2 |
769 |
732 |
29.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8210.9 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7819.3 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.