Vibrational Frequencies calculated at CID/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 |
1345 |
1250 |
203.15 |
|
|
|
2 |
A1 |
899 |
835 |
153.79 |
|
|
|
3 |
A1 |
572 |
532 |
48.84 |
|
|
|
4 |
A1 |
395 |
367 |
0.00 |
|
|
|
5 |
A2 |
397 |
369 |
0.00 |
|
|
|
6 |
B1 |
932 |
866 |
297.24 |
|
|
|
7 |
B1 |
565 |
525 |
38.20 |
|
|
|
8 |
B2 |
1605 |
1491 |
382.38 |
|
|
|
9 |
B2 |
567 |
526 |
52.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3637.7 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 3379.8 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.