Vibrational Frequencies calculated at CCD/6-311G*
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 |
3753 |
3585 |
39.96 |
|
|
|
2 |
A |
3569 |
3408 |
16.82 |
|
|
|
3 |
A |
1725 |
1648 |
106.10 |
|
|
|
4 |
A |
1681 |
1605 |
114.98 |
|
|
|
5 |
A |
1313 |
1254 |
87.42 |
|
|
|
6 |
A |
1139 |
1088 |
81.87 |
|
|
|
7 |
A |
703 |
671 |
14.37 |
|
|
|
8 |
A |
630 |
602 |
16.33 |
|
|
|
9 |
A |
462 |
442 |
357.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7487.6 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7151.4 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.