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 |
2549 |
2399 |
7.02 |
|
|
|
| 2 |
A1 |
2222 |
2092 |
281.32 |
|
|
|
| 3 |
A1 |
1155 |
1087 |
27.33 |
|
|
|
| 4 |
A1 |
661 |
622 |
22.04 |
|
|
|
| 5 |
E |
2635 |
2480 |
63.00 |
|
|
|
| 5 |
E |
2635 |
2480 |
63.00 |
|
|
|
| 6 |
E |
1183 |
1114 |
0.20 |
|
|
|
| 6 |
E |
1183 |
1114 |
0.20 |
|
|
|
| 7 |
E |
869 |
818 |
0.28 |
|
|
|
| 7 |
E |
869 |
818 |
0.28 |
|
|
|
| 8 |
E |
300 |
282 |
15.44 |
|
|
|
| 8 |
E |
300 |
282 |
15.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8279.2 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 7794.1 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.