Vibrational Frequencies calculated at MP2/CEP-121G*
| 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' |
3873 |
3691 |
0.00 |
|
|
|
| 2 |
A' |
705 |
672 |
0.00 |
|
|
|
| 3 |
A' |
659 |
628 |
0.00 |
|
|
|
| 4 |
A" |
330 |
315 |
521.70 |
|
|
|
| 5 |
A" |
287 |
274 |
5.65 |
|
|
|
| 6 |
E' |
3872 |
3689 |
112.25 |
|
|
|
| 6 |
E' |
3872 |
3689 |
112.25 |
|
|
|
| 7 |
E' |
918 |
874 |
167.81 |
|
|
|
| 7 |
E' |
918 |
874 |
167.81 |
|
|
|
| 8 |
E' |
700 |
667 |
246.29 |
|
|
|
| 8 |
E' |
700 |
667 |
246.29 |
|
|
|
| 9 |
E' |
219 |
209 |
37.68 |
|
|
|
| 9 |
E' |
219 |
209 |
37.68 |
|
|
|
| 10 |
E" |
368 |
350 |
0.00 |
|
|
|
| 10 |
E" |
368 |
350 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9003.7 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 8578.7 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.