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 |
A1 |
3003 |
2863 |
12.21 |
|
|
|
| 2 |
A1 |
1316 |
1255 |
64.43 |
|
|
|
| 3 |
A1 |
610 |
582 |
42.49 |
|
|
|
| 4 |
E |
1503 |
1433 |
161.20 |
|
|
|
| 4 |
E |
1503 |
1433 |
161.20 |
|
|
|
| 5 |
E |
1229 |
1172 |
3.13 |
|
|
|
| 5 |
E |
1229 |
1172 |
3.13 |
|
|
|
| 6 |
E |
433 |
412 |
10.04 |
|
|
|
| 6 |
E |
433 |
412 |
10.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5628.8 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5367.0 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.