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 |
A' |
3087 |
2944 |
16.47 |
|
|
|
2 |
A' |
1328 |
1266 |
0.15 |
|
|
|
3 |
A' |
1185 |
1130 |
33.19 |
|
|
|
4 |
A' |
860 |
820 |
101.22 |
|
|
|
5 |
A' |
639 |
610 |
18.90 |
|
|
|
6 |
A' |
244 |
232 |
0.74 |
|
|
|
7 |
A" |
3039 |
2898 |
30.60 |
|
|
|
8 |
A" |
1028 |
980 |
0.04 |
|
|
|
9 |
A" |
797 |
760 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6103.9 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5820.0 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.