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' |
3211 |
3067 |
4.08 |
|
|
|
2 |
A' |
1377 |
1315 |
25.06 |
|
|
|
3 |
A' |
1149 |
1098 |
178.67 |
|
|
|
4 |
A' |
641 |
612 |
20.86 |
|
|
|
5 |
A' |
369 |
353 |
0.43 |
|
|
|
6 |
A' |
176 |
169 |
0.01 |
|
|
|
7 |
A" |
1249 |
1193 |
101.33 |
|
|
|
8 |
A" |
750 |
716 |
162.83 |
|
|
|
9 |
A" |
310 |
296 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4615.7 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4408.5 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.