Vibrational Frequencies calculated at QCISD/6-31+G**
| 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 |
529 |
500 |
8.21 |
|
|
|
| 2 |
A |
467 |
441 |
29.82 |
|
|
|
| 3 |
A |
200 |
189 |
0.16 |
|
|
|
| 4 |
A |
90 |
85 |
0.32 |
|
|
|
| 5 |
B |
459 |
434 |
75.81 |
|
|
|
| 6 |
B |
239 |
226 |
6.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 992.1 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 937.9 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.