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 |
3162 |
3015 |
4.00 |
146.74 |
0.04 |
0.08 |
2 |
A1 |
1317 |
1256 |
8.96 |
1.49 |
0.00 |
0.00 |
3 |
A1 |
667 |
636 |
19.35 |
35.51 |
0.39 |
0.56 |
4 |
E |
3082 |
2939 |
13.99 |
109.52 |
0.75 |
0.86 |
4 |
E |
3082 |
2939 |
13.99 |
109.52 |
0.75 |
0.86 |
5 |
E |
1371 |
1308 |
8.06 |
40.19 |
0.75 |
0.86 |
5 |
E |
1371 |
1308 |
8.06 |
40.19 |
0.75 |
0.86 |
6 |
E |
889 |
847 |
0.67 |
18.90 |
0.75 |
0.86 |
6 |
E |
889 |
847 |
0.67 |
18.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7915.1 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 7547.0 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.