Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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' |
667 |
593 |
0.00 |
|
|
|
| 2 |
A1' |
626 |
557 |
0.00 |
|
|
|
| 3 |
A2" |
786 |
699 |
59.76 |
|
|
|
| 4 |
A2" |
361 |
321 |
52.29 |
|
|
|
| 5 |
E' |
760 |
675 |
32.65 |
|
|
|
| 5 |
E' |
760 |
675 |
32.65 |
|
|
|
| 6 |
E' |
322 |
286 |
41.94 |
|
|
|
| 6 |
E' |
322 |
286 |
41.94 |
|
|
|
| 7 |
E' |
97 |
86 |
0.63 |
|
|
|
| 7 |
E' |
97 |
86 |
0.63 |
|
|
|
| 8 |
E" |
344 |
306 |
0.00 |
|
|
|
| 8 |
E" |
344 |
306 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2742.4 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 2437.7 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.