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 |
2687 |
2855 |
69.43 |
|
|
|
2 |
A1 |
1244 |
1322 |
8.15 |
|
|
|
3 |
A1 |
762 |
809 |
25.18 |
|
|
|
4 |
A1 |
289 |
307 |
0.96 |
|
|
|
5 |
A2 |
1062 |
1128 |
0.00 |
|
|
|
6 |
B1 |
2630 |
2794 |
114.24 |
|
|
|
7 |
B1 |
870 |
924 |
7.48 |
|
|
|
8 |
B2 |
1212 |
1287 |
12.08 |
|
|
|
9 |
B2 |
796 |
845 |
215.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5775.3 cm
-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 6135.6 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.