Vibrational Frequencies calculated at MP2/CEP-31G*
| 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' |
1321 |
1254 |
144.90 |
|
|
|
| 2 |
A' |
750 |
712 |
208.24 |
|
|
|
| 3 |
A' |
479 |
454 |
28.43 |
|
|
|
| 4 |
A' |
336 |
319 |
3.80 |
|
|
|
| 5 |
A" |
690 |
655 |
228.06 |
|
|
|
| 6 |
A" |
354 |
336 |
2.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1964.9 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1865.4 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.