Vibrational Frequencies calculated at CCD/6-31+G**
| 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' |
3246 |
3059 |
3.57 |
|
|
|
| 2 |
A' |
1375 |
1296 |
20.55 |
|
|
|
| 3 |
A' |
1115 |
1051 |
191.63 |
|
|
|
| 4 |
A' |
774 |
729 |
35.59 |
|
|
|
| 5 |
A' |
469 |
442 |
1.80 |
|
|
|
| 6 |
A' |
291 |
274 |
0.09 |
|
|
|
| 7 |
A" |
1343 |
1266 |
71.00 |
|
|
|
| 8 |
A" |
875 |
824 |
207.50 |
|
|
|
| 9 |
A" |
377 |
356 |
1.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4932.5 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 4647.9 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.