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' |
2770 |
2942 |
147.82 |
|
|
|
| 2 |
A' |
2740 |
2911 |
138.21 |
|
|
|
| 3 |
A' |
2703 |
2872 |
58.32 |
|
|
|
| 4 |
A' |
1777 |
1888 |
37.54 |
|
|
|
| 5 |
A' |
1307 |
1389 |
15.40 |
|
|
|
| 6 |
A' |
1151 |
1222 |
54.16 |
|
|
|
| 7 |
A' |
967 |
1027 |
20.99 |
|
|
|
| 8 |
A' |
528 |
561 |
18.81 |
|
|
|
| 9 |
A' |
274 |
292 |
1.84 |
|
|
|
| 10 |
A" |
1051 |
1117 |
71.68 |
|
|
|
| 11 |
A" |
922 |
979 |
38.12 |
|
|
|
| 12 |
A" |
493 |
524 |
6.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8340.7 cm
-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 8861.1 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.