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' |
3998 |
3836 |
0.00 |
|
|
|
| 2 |
A' |
740 |
710 |
0.00 |
|
|
|
| 3 |
A' |
408 |
391 |
0.00 |
|
|
|
| 4 |
A" |
410 |
393 |
972.27 |
|
|
|
| 5 |
A" |
295 |
283 |
1.30 |
|
|
|
| 6 |
E' |
3998 |
3836 |
138.35 |
|
|
|
| 6 |
E' |
3998 |
3836 |
138.35 |
|
|
|
| 7 |
E' |
984 |
944 |
154.27 |
|
|
|
| 7 |
E' |
984 |
944 |
154.27 |
|
|
|
| 8 |
E' |
414 |
397 |
377.68 |
|
|
|
| 8 |
E' |
414 |
397 |
377.68 |
|
|
|
| 9 |
E' |
252 |
242 |
83.42 |
|
|
|
| 9 |
E' |
252 |
242 |
83.42 |
|
|
|
| 10 |
E" |
356 |
341 |
0.00 |
|
|
|
| 10 |
E" |
356 |
341 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8928.2 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 8566.6 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.