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' |
2840 |
3017 |
183.57 |
|
|
|
| 2 |
A' |
2824 |
3001 |
151.81 |
|
|
|
| 3 |
A' |
2660 |
2826 |
6.45 |
|
|
|
| 4 |
A' |
1752 |
1862 |
560.44 |
|
|
|
| 5 |
A' |
1599 |
1699 |
36.38 |
|
|
|
| 6 |
A' |
1319 |
1401 |
245.59 |
|
|
|
| 7 |
A' |
1267 |
1346 |
19.96 |
|
|
|
| 8 |
A' |
1079 |
1146 |
18.19 |
|
|
|
| 9 |
A' |
512 |
544 |
13.49 |
|
|
|
| 10 |
A" |
966 |
1026 |
1.95 |
|
|
|
| 11 |
A" |
574 |
609 |
154.05 |
|
|
|
| 12 |
A" |
310 |
330 |
378.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8850.9 cm
-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 9403.2 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.