Vibrational Frequencies calculated at CCD/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 |
889 |
849 |
131.38 |
|
|
|
2 |
A1 |
566 |
541 |
3.53 |
|
|
|
3 |
A1 |
532 |
508 |
34.29 |
|
|
|
4 |
A1 |
223 |
213 |
1.15 |
|
|
|
5 |
A2 |
464 |
443 |
0.00 |
|
|
|
6 |
B1 |
870 |
831 |
173.64 |
|
|
|
7 |
B1 |
358 |
342 |
17.50 |
|
|
|
8 |
B2 |
755 |
721 |
635.51 |
|
|
|
9 |
B2 |
533 |
509 |
1.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2595.1 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2478.6 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.