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 |
2249 |
2145 |
9.56 |
326.27 |
0.12 |
0.21 |
| 2 |
A1 |
1094 |
1043 |
119.36 |
4.67 |
0.24 |
0.39 |
| 3 |
A1 |
865 |
825 |
140.97 |
106.97 |
0.72 |
0.84 |
| 4 |
A1 |
256 |
244 |
30.76 |
1.39 |
0.73 |
0.84 |
| 5 |
A2 |
704 |
671 |
0.00 |
50.05 |
0.75 |
0.86 |
| 6 |
B1 |
2248 |
2144 |
28.16 |
225.29 |
0.75 |
0.86 |
| 7 |
B1 |
589 |
562 |
206.76 |
0.29 |
0.75 |
0.86 |
| 8 |
B2 |
1203 |
1148 |
198.82 |
0.00 |
0.75 |
0.86 |
| 9 |
B2 |
835 |
796 |
282.87 |
42.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5021.7 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 4788.2 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.