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' |
1913 |
1827 |
392.62 |
|
|
|
2 |
A' |
1885 |
1800 |
322.87 |
|
|
|
3 |
A' |
1442 |
1377 |
219.61 |
|
|
|
4 |
A' |
848 |
810 |
38.67 |
|
|
|
5 |
A' |
758 |
724 |
24.95 |
|
|
|
6 |
A' |
343 |
328 |
23.09 |
|
|
|
7 |
A' |
282 |
269 |
1.17 |
|
|
|
8 |
A" |
546 |
521 |
12.31 |
|
|
|
9 |
A" |
144 |
138 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4080.5 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3897.3 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.