Vibrational Frequencies calculated at CCSD/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' |
3207 |
3207 |
4.10 |
|
|
|
2 |
A' |
1371 |
1371 |
24.63 |
|
|
|
3 |
A' |
1138 |
1138 |
181.38 |
|
|
|
4 |
A' |
637 |
637 |
21.34 |
|
|
|
5 |
A' |
367 |
367 |
0.43 |
|
|
|
6 |
A' |
175 |
175 |
0.00 |
|
|
|
7 |
A" |
1242 |
1242 |
104.09 |
|
|
|
8 |
A" |
741 |
741 |
170.94 |
|
|
|
9 |
A" |
308 |
308 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4592.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4592.6 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.