Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2pd)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σg |
1344 |
1344 |
0.00 |
|
|
|
| 2 |
Σu |
2444 |
2444 |
593.12 |
|
|
|
| 3 |
Πu |
683 |
683 |
25.04 |
|
|
|
| 3 |
Πu |
683 |
683 |
25.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2576.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2576.9 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.