Vibrational Frequencies calculated at MP2/TZVP
| 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' |
711 |
674 |
0.00 |
|
|
|
| 2 |
A1' |
631 |
599 |
0.00 |
|
|
|
| 3 |
A2" |
762 |
722 |
184.88 |
|
|
|
| 4 |
A2" |
405 |
384 |
70.22 |
|
|
|
| 5 |
E' |
790 |
749 |
134.02 |
|
|
|
| 5 |
E' |
790 |
749 |
134.02 |
|
|
|
| 6 |
E' |
362 |
343 |
56.85 |
|
|
|
| 6 |
E' |
362 |
343 |
56.85 |
|
|
|
| 7 |
E' |
122 |
116 |
0.72 |
|
|
|
| 7 |
E' |
122 |
116 |
0.72 |
|
|
|
| 8 |
E" |
387 |
367 |
0.00 |
|
|
|
| 8 |
E" |
387 |
367 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2915.5 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2763.6 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.