Vibrational Frequencies calculated at QCISD/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 |
1827 |
1744 |
166.44 |
|
|
|
| 2 |
A1 |
1061 |
1012 |
184.32 |
|
|
|
| 3 |
A1 |
639 |
610 |
2.99 |
|
|
|
| 4 |
A1 |
445 |
424 |
0.81 |
|
|
|
| 5 |
A1 |
270 |
257 |
0.28 |
|
|
|
| 6 |
A2 |
158 |
151 |
0.00 |
|
|
|
| 7 |
B1 |
608 |
580 |
11.82 |
|
|
|
| 8 |
B1 |
334 |
319 |
0.03 |
|
|
|
| 9 |
B2 |
1379 |
1315 |
144.63 |
|
|
|
| 10 |
B2 |
1024 |
977 |
119.57 |
|
|
|
| 11 |
B2 |
467 |
446 |
0.50 |
|
|
|
| 12 |
B2 |
191 |
183 |
2.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4201.1 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 4008.3 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.