Vibrational Frequencies calculated at MP3=FULL/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 |
A1' |
798 |
749 |
0.00 |
|
|
|
| 2 |
A1' |
729 |
684 |
0.00 |
|
|
|
| 3 |
A2" |
856 |
803 |
162.24 |
|
|
|
| 4 |
A2" |
415 |
390 |
62.46 |
|
|
|
| 5 |
E' |
909 |
853 |
113.85 |
|
|
|
| 5 |
E' |
909 |
853 |
113.85 |
|
|
|
| 6 |
E' |
367 |
344 |
55.80 |
|
|
|
| 6 |
E' |
367 |
344 |
55.80 |
|
|
|
| 7 |
E' |
146 |
137 |
0.13 |
|
|
|
| 7 |
E' |
146 |
137 |
0.13 |
|
|
|
| 8 |
E" |
390 |
365 |
0.00 |
|
|
|
| 8 |
E" |
390 |
365 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3210.3 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 3012.3 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.