Vibrational Frequencies calculated at CCD/6-31G**
| 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' |
3354 |
3145 |
5.74 |
|
|
|
| 2 |
A' |
1907 |
1788 |
55.44 |
|
|
|
| 3 |
A' |
1437 |
1348 |
117.85 |
|
|
|
| 4 |
A' |
1334 |
1251 |
170.31 |
|
|
|
| 5 |
A' |
1215 |
1139 |
115.44 |
|
|
|
| 6 |
A' |
959 |
900 |
59.64 |
|
|
|
| 7 |
A' |
626 |
587 |
3.67 |
|
|
|
| 8 |
A' |
485 |
455 |
2.78 |
|
|
|
| 9 |
A' |
229 |
215 |
5.06 |
|
|
|
| 10 |
A" |
788 |
739 |
24.83 |
|
|
|
| 11 |
A" |
552 |
518 |
2.71 |
|
|
|
| 12 |
A" |
311 |
292 |
6.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6599.0 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 6187.2 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.