Vibrational Frequencies calculated at CCD/cc-pVTZ
| 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' |
782 |
730 |
0.00 |
|
|
|
| 2 |
A1' |
685 |
640 |
0.00 |
|
|
|
| 3 |
A2" |
837 |
781 |
186.76 |
|
|
|
| 4 |
A2" |
417 |
389 |
69.71 |
|
|
|
| 5 |
E' |
862 |
805 |
131.77 |
|
|
|
| 5 |
E' |
862 |
805 |
131.77 |
|
|
|
| 6 |
E' |
385 |
360 |
56.56 |
|
|
|
| 6 |
E' |
385 |
360 |
56.56 |
|
|
|
| 7 |
E' |
138 |
129 |
0.45 |
|
|
|
| 7 |
E' |
138 |
129 |
0.45 |
|
|
|
| 8 |
E" |
402 |
375 |
0.00 |
|
|
|
| 8 |
E" |
402 |
375 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3147.6 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2938.9 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.