Vibrational Frequencies calculated at PM3
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
1114 |
1085 |
0.00 |
8.32 |
0.41 |
0.58 |
2 |
Ag |
594 |
579 |
0.00 |
18.37 |
0.64 |
0.78 |
3 |
B1u |
1514 |
1475 |
256.14 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
600 |
584 |
74.63 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
1324 |
1290 |
0.00 |
11.56 |
0.75 |
0.86 |
6 |
B3u |
69 |
67 |
79.55 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2607.7 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 2539.9 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.