Vibrational Frequencies calculated at BLYP/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 |
A1' |
797 |
794 |
0.00 |
|
|
|
| 2 |
A2" |
246 |
245 |
18.00 |
|
|
|
| 3 |
E' |
899 |
896 |
62.17 |
|
|
|
| 3 |
E' |
899 |
896 |
62.18 |
|
|
|
| 4 |
E' |
316 |
315 |
19.90 |
|
|
|
| 4 |
E' |
316 |
315 |
19.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1736.0 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 1729.3 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.