Vibrational Frequencies calculated at PM6
| 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 |
719 |
763 |
1.68 |
|
|
|
| 2 |
A1 |
588 |
625 |
0.00 |
|
|
|
| 3 |
A1 |
312 |
332 |
35.45 |
|
|
|
| 4 |
A1 |
47 |
50 |
0.00 |
|
|
|
| 5 |
A2 |
386 |
410 |
0.00 |
|
|
|
| 6 |
B1 |
721 |
766 |
54.38 |
|
|
|
| 7 |
B1 |
318 |
338 |
37.67 |
|
|
|
| 8 |
B2 |
721 |
766 |
52.56 |
|
|
|
| 9 |
B2 |
316 |
336 |
37.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2063.3 cm
-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 2192.0 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.