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 |
1810 |
1704 |
0.29 |
|
|
|
| 2 |
A1 |
1032 |
971 |
34.89 |
|
|
|
| 3 |
A1 |
444 |
418 |
1.47 |
|
|
|
| 4 |
A1 |
256 |
241 |
0.30 |
|
|
|
| 5 |
A2 |
225 |
212 |
0.00 |
|
|
|
| 6 |
B1 |
133 |
125 |
0.01 |
|
|
|
| 7 |
B2 |
1756 |
1653 |
400.73 |
|
|
|
| 8 |
B2 |
729 |
686 |
1.71 |
|
|
|
| 9 |
B2 |
553 |
521 |
854.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3468.4 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 3265.2 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.