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 |
A1 |
3576 |
3483 |
17.98 |
|
|
|
| 2 |
A1 |
1737 |
1692 |
103.88 |
|
|
|
| 3 |
A1 |
1612 |
1570 |
3.23 |
|
|
|
| 4 |
B1 |
451i |
440i |
114.69 |
|
|
|
| 5 |
B2 |
3500 |
3409 |
20.10 |
|
|
|
| 6 |
B2 |
1221 |
1189 |
37.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5597.0 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 5451.5 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.