Vibrational Frequencies calculated at AM1
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
3416 |
3257 |
566.81 |
|
|
|
| 2 |
Σ |
2565 |
2446 |
426.94 |
|
|
|
| 3 |
Σ |
1589 |
1515 |
225.20 |
|
|
|
| 4 |
Π |
649 |
619 |
86.53 |
|
|
|
| 4 |
Π |
649 |
619 |
86.52 |
|
|
|
| 5 |
Π |
267 |
255 |
108.26 |
|
|
|
| 5 |
Π |
267 |
255 |
108.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4701.2 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 4482.6 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.