Vibrational Frequencies calculated at CCD/6-311G*
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' |
1895 |
1810 |
400.06 |
|
|
|
2 |
A' |
1410 |
1347 |
317.49 |
|
|
|
3 |
A' |
894 |
854 |
307.57 |
|
|
|
4 |
A' |
799 |
763 |
1.98 |
|
|
|
5 |
A' |
678 |
647 |
47.33 |
|
|
|
6 |
A' |
414 |
396 |
0.20 |
|
|
|
7 |
A' |
232 |
222 |
0.20 |
|
|
|
8 |
A" |
779 |
744 |
16.65 |
|
|
|
9 |
A" |
102 |
98 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3601.5 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3439.8 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.