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 |
A |
532 |
501 |
7.31 |
|
|
|
| 2 |
A |
474 |
446 |
28.68 |
|
|
|
| 3 |
A |
202 |
190 |
0.11 |
|
|
|
| 4 |
A |
93 |
88 |
0.35 |
|
|
|
| 5 |
B |
466 |
439 |
73.66 |
|
|
|
| 6 |
B |
243 |
229 |
6.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1004.5 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 945.6 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.