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 |
2290 |
2139 |
31.01 |
|
|
|
| 2 |
A1 |
1015 |
947 |
216.68 |
|
|
|
| 3 |
A1 |
896 |
837 |
63.50 |
|
|
|
| 4 |
E |
2295 |
2143 |
145.99 |
|
|
|
| 5 |
E |
2295 |
2143 |
145.99 |
|
|
|
| 6 |
E |
987 |
921 |
98.59 |
|
|
|
| 7 |
E |
987 |
921 |
98.59 |
|
|
|
| 8 |
E |
744 |
694 |
62.82 |
|
|
|
| 9 |
E |
744 |
694 |
62.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6126.1 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5719.9 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.