Vibrational Frequencies calculated at MP2/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 |
581 |
0.00 |
|
|
|
| 2 |
A1' |
626 |
546 |
0.00 |
|
|
|
| 3 |
A2" |
786 |
686 |
59.72 |
|
|
|
| 4 |
A2" |
361 |
315 |
52.27 |
|
|
|
| 5 |
E' |
760 |
662 |
32.61 |
|
|
|
| 5 |
E' |
760 |
662 |
32.61 |
|
|
|
| 6 |
E' |
322 |
281 |
41.92 |
|
|
|
| 6 |
E' |
322 |
281 |
41.92 |
|
|
|
| 7 |
E' |
97 |
84 |
0.63 |
|
|
|
| 7 |
E' |
97 |
84 |
0.63 |
|
|
|
| 8 |
E" |
344 |
300 |
0.00 |
|
|
|
| 8 |
E" |
344 |
300 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2742.4 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 2391.1 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.