Vibrational Frequencies calculated at CCD/cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1' |
744 |
712 |
0.00 |
|
|
|
| 2 |
A1' |
676 |
647 |
0.00 |
|
|
|
| 3 |
A2" |
827 |
791 |
163.92 |
|
|
|
| 4 |
A2" |
397 |
380 |
71.20 |
|
|
|
| 5 |
E' |
837 |
801 |
116.72 |
|
|
|
| 5 |
E' |
837 |
801 |
116.72 |
|
|
|
| 6 |
E' |
366 |
350 |
60.87 |
|
|
|
| 6 |
E' |
366 |
350 |
60.87 |
|
|
|
| 7 |
E' |
125 |
120 |
1.28 |
|
|
|
| 7 |
E' |
125 |
120 |
1.28 |
|
|
|
| 8 |
E" |
377 |
360 |
0.00 |
|
|
|
| 8 |
E" |
377 |
360 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3025.9 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 2894.9 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.