Vibrational Frequencies calculated at QCISD/3-21G*
| 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' |
3668 |
3526 |
0.00 |
|
|
|
| 2 |
A' |
766 |
737 |
0.00 |
|
|
|
| 3 |
A' |
585 |
562 |
0.00 |
|
|
|
| 4 |
A" |
331 |
318 |
544.18 |
|
|
|
| 5 |
A" |
272 |
262 |
54.45 |
|
|
|
| 6 |
E' |
3670 |
3527 |
37.16 |
|
|
|
| 6 |
E' |
3670 |
3527 |
37.16 |
|
|
|
| 7 |
E' |
1038 |
997 |
106.95 |
|
|
|
| 7 |
E' |
1038 |
997 |
106.95 |
|
|
|
| 8 |
E' |
598 |
575 |
317.48 |
|
|
|
| 8 |
E' |
598 |
575 |
317.48 |
|
|
|
| 9 |
E' |
256 |
246 |
36.11 |
|
|
|
| 9 |
E' |
256 |
246 |
36.11 |
|
|
|
| 10 |
E" |
335 |
322 |
0.00 |
|
|
|
| 10 |
E" |
335 |
322 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8707.9 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 8369.2 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.