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 |
A' |
3011 |
2933 |
2.77 |
109.83 |
0.14 |
0.24 |
| 2 |
A' |
1512 |
1472 |
192.03 |
32.24 |
0.44 |
0.62 |
| 3 |
A' |
1268 |
1235 |
248.34 |
77.13 |
0.48 |
0.65 |
| 4 |
A' |
1157 |
1127 |
42.43 |
13.41 |
0.41 |
0.58 |
| 5 |
A' |
711 |
693 |
96.59 |
87.33 |
0.34 |
0.51 |
| 6 |
A' |
427 |
416 |
1.95 |
11.11 |
0.64 |
0.78 |
| 7 |
A" |
3010 |
2931 |
3.97 |
78.09 |
0.75 |
0.86 |
| 8 |
A" |
1049 |
1022 |
4.63 |
19.30 |
0.75 |
0.86 |
| 9 |
A" |
877 |
854 |
2.88 |
22.30 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6510.5 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 6341.2 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.