Vibrational Frequencies calculated at CCD/aug-cc-pCVTZ
| 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 |
2288 |
2288 |
32.73 |
|
|
|
| 2 |
A1 |
1009 |
1009 |
203.38 |
|
|
|
| 3 |
A1 |
888 |
888 |
73.26 |
|
|
|
| 4 |
E |
2293 |
2293 |
140.33 |
|
|
|
| 5 |
E |
2293 |
2293 |
140.33 |
|
|
|
| 6 |
E |
984 |
984 |
90.87 |
|
|
|
| 7 |
E |
984 |
984 |
90.87 |
|
|
|
| 8 |
E |
743 |
743 |
59.18 |
|
|
|
| 9 |
E |
743 |
743 |
59.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6112.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6112.0 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.