Vibrational Frequencies calculated at MP2=FULL/3-21G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1751 |
1660 |
7.34 |
|
|
|
| 2 |
A' |
1052 |
998 |
218.63 |
|
|
|
| 3 |
A' |
736 |
698 |
187.00 |
|
|
|
| 4 |
A' |
714 |
677 |
56.37 |
|
|
|
| 5 |
A' |
513 |
487 |
119.17 |
|
|
|
| 6 |
A' |
359 |
340 |
22.46 |
|
|
|
| 7 |
A' |
207 |
196 |
0.16 |
|
|
|
| 8 |
A" |
606 |
575 |
6.82 |
|
|
|
| 9 |
A" |
102 |
97 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3020.5 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2863.4 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.