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 |
3438 |
3278 |
39.93 |
|
|
|
| 2 |
A1 |
1954 |
1863 |
6.68 |
|
|
|
| 3 |
A1 |
1735 |
1654 |
0.01 |
|
|
|
| 4 |
B1 |
571i |
545i |
395.03 |
|
|
|
| 5 |
B2 |
3424 |
3265 |
33.39 |
|
|
|
| 6 |
B2 |
1386 |
1322 |
2.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5683.0 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5418.8 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.