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' |
1687 |
1619 |
205.20 |
|
|
|
| 2 |
A' |
914 |
877 |
7.47 |
|
|
|
| 3 |
A' |
716 |
687 |
33.18 |
|
|
|
| 4 |
A' |
436 |
419 |
81.77 |
|
|
|
| 5 |
A' |
265 |
255 |
0.10 |
|
|
|
| 6 |
A" |
246 |
236 |
0.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2132.1 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 2045.8 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.