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' |
2780 |
2613 |
90.19 |
181.98 |
0.46 |
0.63 |
| 2 |
A' |
1958 |
1841 |
61.83 |
82.47 |
0.67 |
0.81 |
| 3 |
A' |
1133 |
1065 |
48.84 |
3.61 |
0.63 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 2935.8 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 2759.4 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.