Vibrational Frequencies calculated at CCD/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' |
952 |
909 |
0.00 |
|
|
|
| 2 |
A2" |
297 |
284 |
31.47 |
|
|
|
| 3 |
E' |
1071 |
1023 |
93.32 |
|
|
|
| 3 |
E' |
1071 |
1023 |
93.32 |
|
|
|
| 4 |
E' |
366 |
349 |
34.11 |
|
|
|
| 4 |
E' |
366 |
349 |
34.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2060.9 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1968.3 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.