Vibrational Frequencies calculated at CCD/6-31G**
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 |
3946 |
3700 |
39.56 |
|
|
|
2 |
A |
3353 |
3144 |
24.43 |
|
|
|
3 |
A |
3207 |
3007 |
26.24 |
|
|
|
4 |
A |
1551 |
1454 |
15.82 |
|
|
|
5 |
A |
1406 |
1319 |
37.49 |
|
|
|
6 |
A |
1239 |
1162 |
97.03 |
|
|
|
7 |
A |
1093 |
1024 |
51.88 |
|
|
|
8 |
A |
758 |
711 |
39.68 |
|
|
|
9 |
A |
438 |
411 |
113.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8495.7 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 7965.6 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.