Vibrational Frequencies calculated at MP2=FULL/6-31G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
1967 |
1869 |
235.59 |
115.45 |
0.17 |
0.28 |
| 2 |
Σ |
507 |
482 |
183.42 |
21.58 |
0.73 |
0.85 |
| 3 |
Π |
177 |
168 |
0.46 |
10.19 |
0.75 |
0.86 |
| 3 |
Π |
177 |
168 |
0.46 |
10.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1414.1 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1343.5 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.