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 |
A' |
2689 |
2857 |
84.50 |
|
|
|
2 |
A' |
1237 |
1314 |
13.31 |
|
|
|
3 |
A' |
1174 |
1247 |
6.72 |
|
|
|
4 |
A' |
792 |
841 |
142.38 |
|
|
|
5 |
A' |
625 |
665 |
39.58 |
|
|
|
6 |
A' |
216 |
230 |
0.76 |
|
|
|
7 |
A" |
2631 |
2795 |
131.60 |
|
|
|
8 |
A" |
1042 |
1107 |
0.16 |
|
|
|
9 |
A" |
799 |
849 |
14.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5602.4 cm
-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 5952.0 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.