Vibrational Frequencies calculated at CCD/6-311+G(3df,2p)
| 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' |
484 |
457 |
0.00 |
|
|
|
| 2 |
A2" |
467 |
440 |
6.10 |
|
|
|
| 3 |
E' |
983 |
927 |
364.92 |
|
|
|
| 3 |
E' |
983 |
927 |
364.92 |
|
|
|
| 4 |
E' |
260 |
245 |
0.81 |
|
|
|
| 4 |
E' |
260 |
245 |
0.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1718.6 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1620.8 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.