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 |
1368 |
1305 |
373.71 |
|
|
|
2 |
A1 |
831 |
793 |
251.87 |
|
|
|
3 |
A1 |
395 |
377 |
50.86 |
|
|
|
4 |
B1 |
683 |
651 |
7.92 |
|
|
|
5 |
B2 |
1778 |
1697 |
409.06 |
|
|
|
6 |
B2 |
429 |
409 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2741.8 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 2616.0 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.