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' |
3325 |
3175 |
0.06 |
|
|
|
| 2 |
A' |
3217 |
3073 |
2.89 |
|
|
|
| 3 |
A' |
1755 |
1676 |
129.35 |
|
|
|
| 4 |
A' |
1437 |
1372 |
4.92 |
|
|
|
| 5 |
A' |
1246 |
1190 |
195.00 |
|
|
|
| 6 |
A' |
984 |
939 |
33.40 |
|
|
|
| 7 |
A' |
720 |
688 |
42.12 |
|
|
|
| 8 |
A' |
442 |
422 |
2.36 |
|
|
|
| 9 |
A' |
380 |
363 |
0.06 |
|
|
|
| 10 |
A" |
866 |
827 |
61.08 |
|
|
|
| 11 |
A" |
738 |
704 |
0.34 |
|
|
|
| 12 |
A" |
529 |
505 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7818.5 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7467.4 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.