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' |
1069 |
1002 |
109.76 |
|
|
|
2 |
A' |
409 |
383 |
56.13 |
|
|
|
3 |
A' |
277 |
260 |
10.18 |
|
|
|
4 |
A' |
167 |
156 |
0.88 |
|
|
|
5 |
A" |
384 |
361 |
112.76 |
|
|
|
6 |
A" |
249 |
234 |
0.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1277.4 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 1197.7 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.