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 |
A1 |
3589 |
3495 |
0.28 |
61.82 |
0.18 |
0.30 |
| 2 |
A1 |
2594 |
2526 |
60.85 |
122.85 |
0.12 |
0.22 |
| 3 |
A1 |
1613 |
1571 |
2.41 |
16.44 |
0.74 |
0.85 |
| 4 |
A1 |
1162 |
1131 |
207.94 |
3.96 |
0.06 |
0.12 |
| 5 |
A1 |
687 |
669 |
0.71 |
42.85 |
0.75 |
0.86 |
| 6 |
A2 |
696 |
678 |
0.00 |
1.97 |
0.75 |
0.86 |
| 7 |
B1 |
775 |
755 |
99.78 |
0.59 |
0.75 |
0.86 |
| 8 |
B1 |
265i |
258i |
184.40 |
23.29 |
0.75 |
0.86 |
| 9 |
B2 |
3498 |
3407 |
0.03 |
51.59 |
0.75 |
0.86 |
| 10 |
B2 |
2720 |
2649 |
12.80 |
93.08 |
0.75 |
0.86 |
| 11 |
B2 |
941 |
916 |
10.93 |
10.13 |
0.75 |
0.86 |
| 12 |
B2 |
718 |
700 |
0.36 |
0.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9362.4 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 9119.0 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.