Vibrational Frequencies calculated at CCD/3-21G*
| 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' |
3708 |
3546 |
0.00 |
|
|
|
| 2 |
A' |
775 |
741 |
0.00 |
|
|
|
| 3 |
A' |
583 |
557 |
0.00 |
|
|
|
| 4 |
A" |
345 |
330 |
575.01 |
|
|
|
| 5 |
A" |
277 |
265 |
50.49 |
|
|
|
| 6 |
E' |
3709 |
3547 |
38.32 |
|
|
|
| 6 |
E' |
3709 |
3547 |
38.32 |
|
|
|
| 7 |
E' |
1048 |
1002 |
119.81 |
|
|
|
| 7 |
E' |
1048 |
1002 |
119.81 |
|
|
|
| 8 |
E' |
596 |
570 |
328.57 |
|
|
|
| 8 |
E' |
596 |
570 |
328.57 |
|
|
|
| 9 |
E' |
259 |
248 |
38.03 |
|
|
|
| 9 |
E' |
259 |
248 |
38.03 |
|
|
|
| 10 |
E" |
340 |
325 |
0.00 |
|
|
|
| 10 |
E" |
340 |
325 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8794.7 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8412.2 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.