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 |
6064 |
5906 |
56725.40 |
206951.60 |
0.75 |
0.86 |
2 |
?a |
6064 |
5906 |
56725.40 |
206951.60 |
0.75 |
0.86 |
2 |
?a |
3576 |
3483 |
1047.77 |
198481.60 |
0.75 |
0.86 |
3 |
?a |
2216 |
2158 |
553.58 |
1644.38 |
0.75 |
0.86 |
3 |
?a |
2216 |
2158 |
553.58 |
1644.38 |
0.75 |
0.86 |
3 |
?a |
1458 |
1420 |
522.45 |
403444.00 |
0.75 |
0.86 |
4 |
T2 |
3510 |
3419 |
0.00 |
2829.36 |
0.19 |
0.32 |
4 |
T2 |
1741 |
1696 |
0.00 |
336260.50 |
0.75 |
0.86 |
4 |
T2 |
1602 |
1561 |
0.00 |
1521830.00 |
0.12 |
0.21 |
Unscaled Zero Point Vibrational Energy (zpe) 14223.6 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 13853.8 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.