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 |
1887 |
1801 |
317.75 |
|
|
|
| 2 |
A1 |
431 |
411 |
7.42 |
|
|
|
| 3 |
A1 |
183 |
175 |
0.22 |
|
|
|
| 4 |
B1 |
523 |
499 |
4.18 |
|
|
|
| 5 |
B2 |
773 |
738 |
484.19 |
|
|
|
| 6 |
B2 |
358 |
342 |
2.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2077.5 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 1982.1 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.