Vibrational Frequencies calculated at CID/daug-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 |
1179 |
1179 |
486.35 |
|
|
|
2 |
A1 |
815 |
815 |
28.99 |
|
|
|
3 |
A1 |
503 |
503 |
0.51 |
|
|
|
4 |
E |
1299 |
1299 |
294.17 |
|
|
|
4 |
E |
1299 |
1299 |
294.17 |
|
|
|
5 |
E |
578 |
578 |
2.38 |
|
|
|
5 |
E |
578 |
578 |
2.38 |
|
|
|
6 |
E |
366 |
366 |
0.00 |
|
|
|
6 |
E |
366 |
366 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3490.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3490.5 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.