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' |
1169 |
1096 |
88.93 |
|
|
|
2 |
A' |
702 |
658 |
177.20 |
|
|
|
3 |
A' |
566 |
530 |
46.03 |
|
|
|
4 |
A' |
407 |
381 |
2.02 |
|
|
|
5 |
A" |
1321 |
1239 |
258.18 |
|
|
|
6 |
A" |
354 |
332 |
12.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2259.2 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2118.2 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.