Vibrational Frequencies calculated at CCD/aug-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 |
A' |
3699 |
3568 |
246.93 |
|
|
|
2 |
A' |
2032 |
1960 |
947.65 |
|
|
|
3 |
A' |
883 |
851 |
3.32 |
|
|
|
4 |
A' |
649 |
626 |
426.19 |
|
|
|
5 |
A' |
448 |
432 |
115.83 |
|
|
|
6 |
A" |
486 |
469 |
3.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4098.1 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 3952.6 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.