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 |
1213 |
1289 |
140.26 |
|
|
|
| 2 |
A1 |
567 |
603 |
17.72 |
|
|
|
| 3 |
A1 |
267 |
284 |
0.31 |
|
|
|
| 4 |
A1 |
89 |
94 |
0.00 |
|
|
|
| 5 |
A2 |
177 |
188 |
0.00 |
|
|
|
| 6 |
B1 |
712 |
757 |
335.38 |
|
|
|
| 7 |
B1 |
231 |
245 |
2.27 |
|
|
|
| 8 |
B2 |
1269 |
1349 |
91.87 |
|
|
|
| 9 |
B2 |
227 |
242 |
0.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2375.9 cm
-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 2524.1 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.