Vibrational Frequencies calculated at CCD/6-31G(2df,p)
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 |
3780 |
3580 |
59.21 |
|
|
|
2 |
A |
3587 |
3397 |
29.14 |
|
|
|
3 |
A |
1714 |
1623 |
115.86 |
|
|
|
4 |
A |
1633 |
1547 |
90.91 |
|
|
|
5 |
A |
1295 |
1227 |
89.18 |
|
|
|
6 |
A |
1137 |
1077 |
72.12 |
|
|
|
7 |
A |
697 |
660 |
10.81 |
|
|
|
8 |
A |
631 |
598 |
6.57 |
|
|
|
9 |
A |
395 |
374 |
308.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7434.1 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 7041.5 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.