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 |
3097 |
2953 |
25.01 |
|
|
|
| 2 |
A1 |
1328 |
1266 |
2.84 |
|
|
|
| 3 |
A1 |
594 |
566 |
8.58 |
|
|
|
| 4 |
A1 |
176 |
168 |
0.29 |
|
|
|
| 5 |
A2 |
971 |
926 |
0.00 |
|
|
|
| 6 |
B1 |
3042 |
2901 |
44.63 |
|
|
|
| 7 |
B1 |
758 |
722 |
2.51 |
|
|
|
| 8 |
B2 |
1150 |
1097 |
18.05 |
|
|
|
| 9 |
B2 |
745 |
710 |
41.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5930.6 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5654.8 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.