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 |
858 |
818 |
59.09 |
61.54 |
0.46 |
0.63 |
| 2 |
A1 |
427 |
408 |
0.32 |
19.71 |
0.00 |
0.00 |
| 3 |
A1 |
230 |
219 |
0.09 |
8.44 |
0.36 |
0.53 |
| 4 |
A1 |
91 |
87 |
0.04 |
5.63 |
0.74 |
0.85 |
| 5 |
A2 |
138 |
132 |
0.00 |
7.02 |
0.75 |
0.86 |
| 6 |
B1 |
765 |
729 |
17.92 |
60.77 |
0.75 |
0.86 |
| 7 |
B1 |
199 |
189 |
0.16 |
4.61 |
0.75 |
0.86 |
| 8 |
B2 |
879 |
838 |
118.99 |
13.13 |
0.75 |
0.86 |
| 9 |
B2 |
217 |
206 |
1.04 |
7.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1901.8 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1813.3 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.