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' |
3203 |
3059 |
27.82 |
|
|
|
2 |
A' |
1404 |
1341 |
107.55 |
|
|
|
3 |
A' |
1171 |
1119 |
241.11 |
|
|
|
4 |
A' |
852 |
814 |
137.11 |
|
|
|
5 |
A' |
614 |
587 |
8.29 |
|
|
|
6 |
A' |
430 |
411 |
0.78 |
|
|
|
7 |
A" |
1438 |
1373 |
38.37 |
|
|
|
8 |
A" |
1213 |
1159 |
223.34 |
|
|
|
9 |
A" |
381 |
364 |
1.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5353.3 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5113.0 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.