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' |
3311 |
3134 |
5.59 |
|
|
|
| 2 |
A' |
1904 |
1802 |
56.05 |
|
|
|
| 3 |
A' |
1433 |
1357 |
125.55 |
|
|
|
| 4 |
A' |
1328 |
1257 |
164.82 |
|
|
|
| 5 |
A' |
1209 |
1145 |
111.24 |
|
|
|
| 6 |
A' |
960 |
908 |
60.47 |
|
|
|
| 7 |
A' |
625 |
592 |
3.76 |
|
|
|
| 8 |
A' |
485 |
459 |
2.82 |
|
|
|
| 9 |
A' |
229 |
217 |
5.04 |
|
|
|
| 10 |
A" |
782 |
740 |
27.41 |
|
|
|
| 11 |
A" |
552 |
523 |
2.52 |
|
|
|
| 12 |
A" |
311 |
295 |
6.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6564.9 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 6213.7 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.