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 |
1262 |
1204 |
172.89 |
|
|
|
2 |
A1 |
828 |
790 |
138.02 |
|
|
|
3 |
A1 |
534 |
509 |
37.36 |
|
|
|
4 |
A1 |
371 |
354 |
0.00 |
|
|
|
5 |
A2 |
373 |
356 |
0.00 |
|
|
|
6 |
B1 |
871 |
831 |
263.05 |
|
|
|
7 |
B1 |
524 |
500 |
28.19 |
|
|
|
8 |
B2 |
1518 |
1448 |
297.91 |
|
|
|
9 |
B2 |
533 |
508 |
44.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3406.2 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3249.9 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.