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 |
3126 |
2981 |
32.75 |
130.65 |
0.23 |
0.37 |
| 2 |
A1 |
1345 |
1282 |
10.38 |
52.62 |
0.65 |
0.79 |
| 3 |
A1 |
574 |
547 |
5.19 |
34.87 |
0.18 |
0.31 |
| 4 |
A1 |
106 |
101 |
0.09 |
5.65 |
0.69 |
0.82 |
| 5 |
A2 |
934 |
891 |
0.00 |
50.50 |
0.75 |
0.86 |
| 6 |
B1 |
3065 |
2923 |
49.77 |
122.91 |
0.75 |
0.86 |
| 7 |
B1 |
706 |
673 |
3.37 |
5.32 |
0.75 |
0.86 |
| 8 |
B2 |
1132 |
1080 |
2.75 |
3.15 |
0.75 |
0.86 |
| 9 |
B2 |
757 |
722 |
16.34 |
37.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5873.1 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5600.0 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.