Vibrational Frequencies calculated at CCD/aug-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 |
3487 |
3337 |
7.37 |
|
|
|
2 |
A1 |
1367 |
1308 |
50.25 |
|
|
|
3 |
A1 |
639 |
611 |
5.39 |
|
|
|
4 |
E |
3592 |
3438 |
72.14 |
|
|
|
4 |
E |
3592 |
3438 |
72.14 |
|
|
|
5 |
E |
1682 |
1610 |
31.02 |
|
|
|
5 |
E |
1682 |
1610 |
31.02 |
|
|
|
6 |
E |
867 |
829 |
12.40 |
|
|
|
6 |
E |
867 |
829 |
12.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8886.6 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 8504.5 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.