Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
| 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' |
713 |
684 |
0.00 |
|
|
|
| 2 |
A1' |
643 |
617 |
0.00 |
|
|
|
| 3 |
A2" |
780 |
748 |
180.13 |
|
|
|
| 4 |
A2" |
382 |
366 |
58.13 |
|
|
|
| 5 |
E' |
799 |
766 |
126.69 |
|
|
|
| 5 |
E' |
799 |
766 |
126.69 |
|
|
|
| 6 |
E' |
349 |
335 |
48.36 |
|
|
|
| 6 |
E' |
349 |
335 |
48.36 |
|
|
|
| 7 |
E' |
128 |
122 |
0.32 |
|
|
|
| 7 |
E' |
128 |
122 |
0.32 |
|
|
|
| 8 |
E" |
361 |
346 |
0.00 |
|
|
|
| 8 |
E" |
361 |
346 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2895.5 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2776.8 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.