Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| 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 |
1066 |
1002 |
8.02 |
|
|
|
| 2 |
A |
655 |
615 |
36.30 |
|
|
|
| 3 |
A |
462 |
434 |
19.21 |
|
|
|
| 4 |
A |
218 |
205 |
0.00 |
|
|
|
| 5 |
B |
774 |
728 |
60.09 |
|
|
|
| 6 |
B |
585 |
550 |
37.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1879.4 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 1766.5 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.