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 |
Ag |
369 |
352 |
0.00 |
|
|
|
| 2 |
Ag |
700 |
667 |
0.00 |
|
|
|
| 3 |
B1u |
707 |
674 |
245.42 |
|
|
|
| 4 |
B2u |
591 |
564 |
290.06 |
|
|
|
| 5 |
B3g |
591 |
564 |
0.00 |
|
|
|
| 6 |
B3u |
293 |
279 |
202.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1624.8 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 1550.2 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.