Vibrational Frequencies calculated at PM6
| 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' |
2812 |
2988 |
92.87 |
|
|
|
| 2 |
A' |
2680 |
2847 |
68.99 |
|
|
|
| 3 |
A' |
1557 |
1655 |
10.29 |
|
|
|
| 4 |
A' |
1001 |
1064 |
69.40 |
|
|
|
| 5 |
A' |
840 |
892 |
11.55 |
|
|
|
| 6 |
A' |
735 |
781 |
95.03 |
|
|
|
| 7 |
A" |
2788 |
2962 |
109.26 |
|
|
|
| 8 |
A" |
1090 |
1158 |
0.41 |
|
|
|
| 9 |
A" |
265 |
281 |
63.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6884.4 cm
-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 7313.9 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.