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 |
840 |
819 |
0.00 |
10.40 |
0.62 |
0.77 |
2 |
Ag |
403 |
393 |
0.00 |
9.62 |
0.40 |
0.58 |
3 |
B1u |
622 |
606 |
191.91 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
288 |
280 |
76.43 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
535 |
521 |
0.00 |
1.17 |
0.75 |
0.86 |
6 |
B3u |
92 |
90 |
100.97 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1390.2 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 1354.1 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.