Vibrational Frequencies calculated at CISD/6-311G*
| 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 |
1898 |
1757 |
17.90 |
|
|
|
| 2 |
A1 |
1267 |
1173 |
351.33 |
|
|
|
| 3 |
A1 |
603 |
558 |
0.28 |
|
|
|
| 4 |
A1 |
354 |
327 |
3.32 |
|
|
|
| 5 |
A1 |
183 |
169 |
1.50 |
|
|
|
| 6 |
A2 |
623 |
576 |
0.00 |
|
|
|
| 7 |
A2 |
159 |
147 |
0.00 |
|
|
|
| 8 |
B1 |
379 |
350 |
1.22 |
|
|
|
| 9 |
B2 |
1310 |
1212 |
33.00 |
|
|
|
| 10 |
B2 |
1029 |
953 |
210.70 |
|
|
|
| 11 |
B2 |
459 |
425 |
0.38 |
|
|
|
| 12 |
B2 |
443 |
410 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4353.3 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 4028.1 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.