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' |
3468 |
3345 |
25.31 |
|
|
|
2 |
A' |
1060 |
1022 |
36.70 |
|
|
|
3 |
A' |
642 |
619 |
0.28 |
|
|
|
4 |
A' |
293 |
282 |
0.07 |
|
|
|
5 |
A" |
1356 |
1308 |
1.11 |
|
|
|
6 |
A" |
718 |
693 |
32.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3768.3 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 3634.5 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.