Vibrational Frequencies calculated at PM3
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' |
3538 |
3446 |
12.10 |
|
|
|
2 |
A' |
1631 |
1588 |
41.10 |
|
|
|
3 |
A' |
1611 |
1569 |
33.37 |
|
|
|
4 |
A' |
1069 |
1041 |
45.41 |
|
|
|
5 |
A' |
983 |
957 |
3.11 |
|
|
|
6 |
A' |
904 |
881 |
17.04 |
|
|
|
7 |
A" |
3414 |
3325 |
1.66 |
|
|
|
8 |
A" |
1016 |
989 |
9.69 |
|
|
|
9 |
A" |
268 |
261 |
91.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7216.1 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 7028.5 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.