Vibrational Frequencies calculated at CCD/6-31G(2df,p)
| 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' |
808 |
765 |
0.00 |
|
|
|
| 2 |
A1' |
720 |
682 |
0.00 |
|
|
|
| 3 |
A2" |
885 |
838 |
164.17 |
|
|
|
| 4 |
A2" |
425 |
403 |
59.19 |
|
|
|
| 5 |
E' |
898 |
851 |
118.53 |
|
|
|
| 5 |
E' |
898 |
851 |
118.53 |
|
|
|
| 6 |
E' |
394 |
373 |
49.72 |
|
|
|
| 6 |
E' |
394 |
373 |
49.72 |
|
|
|
| 7 |
E' |
120 |
114 |
0.92 |
|
|
|
| 7 |
E' |
120 |
114 |
0.92 |
|
|
|
| 8 |
E" |
415 |
393 |
0.00 |
|
|
|
| 8 |
E" |
415 |
393 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3246.6 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 3075.2 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.